7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C184H206F4N18O27 — CID 161128468

IUPAC7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.CCC1CN(C(=O)NCCCCc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1.CCC1CN(C(=O)NCCCc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1.CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccccc3CC)cn2)CC1.CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.CCc1ccccc1NC(=O)N1CC(CC)Oc2cc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)ccc21
InChIInChI=1S/C33H39N3O5.C32H39N3O4.C31H35N3O5.C31H37N3O4.C29H29F2N3O5.C28H27F2N3O4/c1-4-22-9-7-8-10-28(22)35-33(38)36-21-26(5-2)40-30-19-24(13-17-29(30)36)25-14-18-31(34-20-25)41-27-15-11-23(12-16-27)32(37)39-6-3;1-5-27-21-35(31(37)33-18-10-9-13-24-11-7-6-8-12-24)28-16-14-25(19-29(28)39-27)26-15-17-30(34-20-26)38-22-32(3,4)23(2)36;1-3-20-7-5-6-8-26(20)33-31(37)34-19-24(4-2)38-28-17-22(11-15-27(28)34)23-12-16-29(32-18-23)39-25-13-9-21(10-14-25)30(35)36;1-5-26-20-34(30(36)32-17-9-12-23-10-7-6-8-11-23)27-15-13-24(18-28(27)38-26)25-14-16-29(33-19-25)37-21-31(3,4)22(2)35;1-2-37-28(35)18-3-8-22(9-4-18)39-27-12-6-20(17-32-27)19-5-11-25-26(15-19)38-14-13-34(25)29(36)33-24-10-7-21(30)16-23(24)31;1-17(34)18-2-7-22(8-3-18)37-27-11-5-20(16-31-27)19-4-10-25-26(14-19)36-13-12-33(25)28(35)32-24-9-6-21(29)15-23(24)30/h7-10,13-14,17-20,23,26-27H,4-6,11-12,15-16,21H2,1-3H3,(H,35,38);6-8,11-12,14-17,19-20,27H,5,9-10,13,18,21-22H2,1-4H3,(H,33,37);5-8,11-12,15-18,21,24-25H,3-4,9-10,13-14,19H2,1-2H3,(H,33,37)(H,35,36);6-8,10-11,13-16,18-19,26H,5,9,12,17,20-21H2,1-4H3,(H,32,36);5-7,10-12,15-18,22H,2-4,8-9,13-14H2,1H3,(H,33,36);4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,32,35)
InChIKeyULWBQCJVABUZPI-UHFFFAOYSA-N
MW3177.76 g/mol
LogP38.02
Rot. Bonds47

About 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 161128468) has the molecular formula C184H206F4N18O27 and a molecular weight of 3177.76 g/mol. Its IUPAC name is 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID161128468
Molecular FormulaC184H206F4N18O27
Molecular Weight3177.76 g/mol
Exact Mass3175.52
IUPAC Name7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.CCC1CN(C(=O)NCCCCc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1.CCC1CN(C(=O)NCCCc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1.CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccccc3CC)cn2)CC1.CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.CCc1ccccc1NC(=O)N1CC(CC)Oc2cc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)ccc21
InChIInChI=1S/C33H39N3O5.C32H39N3O4.C31H35N3O5.C31H37N3O4.C29H29F2N3O5.C28H27F2N3O4/c1-4-22-9-7-8-10-28(22)35-33(38)36-21-26(5-2)40-30-19-24(13-17-29(30)36)25-14-18-31(34-20-25)41-27-15-11-23(12-16-27)32(37)39-6-3;1-5-27-21-35(31(37)33-18-10-9-13-24-11-7-6-8-12-24)28-16-14-25(19-29(28)39-27)26-15-17-30(34-20-26)38-22-32(3,4)23(2)36;1-3-20-7-5-6-8-26(20)33-31(37)34-19-24(4-2)38-28-17-22(11-15-27(28)34)23-12-16-29(32-18-23)39-25-13-9-21(10-14-25)30(35)36;1-5-26-20-34(30(36)32-17-9-12-23-10-7-6-8-11-23)27-15-13-24(18-28(27)38-26)25-14-16-29(33-19-25)37-21-31(3,4)22(2)35;1-2-37-28(35)18-3-8-22(9-4-18)39-27-12-6-20(17-32-27)19-5-11-25-26(15-19)38-14-13-34(25)29(36)33-24-10-7-21(30)16-23(24)31;1-17(34)18-2-7-22(8-3-18)37-27-11-5-20(16-31-27)19-4-10-25-26(14-19)36-13-12-33(25)28(35)32-24-9-6-21(29)15-23(24)30/h7-10,13-14,17-20,23,26-27H,4-6,11-12,15-16,21H2,1-3H3,(H,35,38);6-8,11-12,14-17,19-20,27H,5,9-10,13,18,21-22H2,1-4H3,(H,33,37);5-8,11-12,15-18,21,24-25H,3-4,9-10,13-14,19H2,1-2H3,(H,33,37)(H,35,36);6-8,10-11,13-16,18-19,26H,5,9,12,17,20-21H2,1-4H3,(H,32,36);5-7,10-12,15-18,22H,2-4,8-9,13-14H2,1H3,(H,33,36);4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,32,35)
InChIKeyULWBQCJVABUZPI-UHFFFAOYSA-N
XLogP38.02
TPSA523.25 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds47
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003177.76
LogP ≤ 538.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

US8637507, C-71 isomer B
CID 46897949
4-[[5-[2-Methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 46926713
4-[[5-[4-(Phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 46926714
4-[5-[4-[[4-Fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyridin-2-yl]oxycyclohexane-1-carboxylic acid
CID 46927784
4-[[5-[4-[(2-Ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 46927785
7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58577792
7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58577799
Ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 58577804
Ethyl 4-[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyridin-2-yl]oxycyclohexane-1-carboxylate
CID 58577852
4-[[5-[4-[(2,4-Difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58577866
4-[5-[2-Ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyridin-2-yl]oxycyclohexane-1-carboxylic acid
CID 58577904
Ethyl 4-[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyridin-2-yl]oxycyclohexane-1-carboxylate
CID 58577942

Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 161128468) is 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.CCC1CN(C(=O)NCCCCc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1.CCC1CN(C(=O)NCCCc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1.CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccccc3CC)cn2)CC1.CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.CCc1ccccc1NC(=O)N1CC(CC)Oc2cc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)ccc21.
What is the InChIKey of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ULWBQCJVABUZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5.C32H39N3O4.C31H35N3O5.C31H37N3O4.C29H29F2N3O5.C28H27F2N3O4/c1-4-22-9-7-8-10-28(22)35-33(38)36-21-26(5-2)40-30-19-24(13-17-29(30)36)25-14-18-31(34-20-25)41-27-15-11-23(12-16-27)32(37)39-6-3;1-5-27-21-35(31(37)33-18-10-9-13-24-11-7-6-8-12-24)28-16-14-25(19-29(28)39-27)26-15-17-30(34-20-26)38-22-32(3,4)23(2)36;1-3-20-7-5-6-8-26(20)33-31(37)34-19-24(4-2)38-28-17-22(11-15-27(28)34)23-12-16-29(32-18-23)39-25-13-9-21(10-14-25)30(35)36;1-5-26-20-34(30(36)32-17-9-12-23-10-7-6-8-11-23)27-15-13-24(18-28(27)38-26)25-14-16-29(33-19-25)37-21-31(3,4)22(2)35;1-2-37-28(35)18-3-8-22(9-4-18)39-27-12-6-20(17-32-27)19-5-11-25-26(15-19)38-14-13-34(25)29(36)33-24-10-7-21(30)16-23(24)31;1-17(34)18-2-7-22(8-3-18)37-27-11-5-20(16-31-27)19-4-10-25-26(14-19)36-13-12-33(25)28(35)32-24-9-6-21(29)15-23(24)30/h7-10,13-14,17-20,23,26-27H,4-6,11-12,15-16,21H2,1-3H3,(H,35,38);6-8,11-12,14-17,19-20,27H,5,9-10,13,18,21-22H2,1-4H3,(H,33,37);5-8,11-12,15-18,21,24-25H,3-4,9-10,13-14,19H2,1-2H3,(H,33,37)(H,35,36);6-8,10-11,13-16,18-19,26H,5,9,12,17,20-21H2,1-4H3,(H,32,36);5-7,10-12,15-18,22H,2-4,8-9,13-14H2,1H3,(H,33,36);4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,32,35).
What are the key properties of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 3177.76 g/mol, XLogP of 38.02, 47 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(4-phenylbutyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide;ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;ethyl 4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;4-[[5-[2-ethyl-4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161128468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).