2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C122H125F2N9O18 — CID 160717441

IUPAC2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCOC(=O)c1ccccc1NC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.Cc1ccc(F)c(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)c1.Cc1cccc(F)c1NC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.N#CCc1ccc(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)cc1
InChIInChI=1S/C31H31N3O4.C31H32N2O6.2C30H31FN2O4/c32-16-15-21-3-12-27(13-4-21)33-31(37)34-17-18-38-29-20-26(11-14-28(29)34)25-9-7-24(8-10-25)23-5-1-22(2-6-23)19-30(35)36;1-38-30(36)25-4-2-3-5-26(25)32-31(37)33-16-17-39-28-19-24(14-15-27(28)33)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-29(34)35;1-19-2-12-25(31)26(16-19)32-30(36)33-14-15-37-28-18-24(11-13-27(28)33)23-9-7-22(8-10-23)21-5-3-20(4-6-21)17-29(34)35;1-19-3-2-4-25(31)29(19)32-30(36)33-15-16-37-27-18-24(13-14-26(27)33)23-11-9-22(10-12-23)21-7-5-20(6-8-21)17-28(34)35/h3-4,7-14,20,22-23H,1-2,5-6,15,17-19H2,(H,33,37)(H,35,36);2-5,10-15,19-21H,6-9,16-18H2,1H3,(H,32,37)(H,34,35);2,7-13,16,18,20-21H,3-6,14-15,17H2,1H3,(H,32,36)(H,34,35);2-4,9-14,18,20-21H,5-8,15-17H2,1H3,(H,32,36)(H,34,35)
InChIKeyRSQUJXFRNOTKOG-UHFFFAOYSA-N
MW2043.38 g/mol
LogP26.88
Rot. Bonds22

About 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 160717441) has the molecular formula C122H125F2N9O18 and a molecular weight of 2043.38 g/mol. Its IUPAC name is 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID160717441
Molecular FormulaC122H125F2N9O18
Molecular Weight2043.38 g/mol
Exact Mass2041.91
IUPAC Name2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCOC(=O)c1ccccc1NC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.Cc1ccc(F)c(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)c1.Cc1cccc(F)c1NC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.N#CCc1ccc(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)cc1
InChIInChI=1S/C31H31N3O4.C31H32N2O6.2C30H31FN2O4/c32-16-15-21-3-12-27(13-4-21)33-31(37)34-17-18-38-29-20-26(11-14-28(29)34)25-9-7-24(8-10-25)23-5-1-22(2-6-23)19-30(35)36;1-38-30(36)25-4-2-3-5-26(25)32-31(37)33-16-17-39-28-19-24(14-15-27(28)33)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-29(34)35;1-19-2-12-25(31)26(16-19)32-30(36)33-14-15-37-28-18-24(11-13-27(28)33)23-9-7-22(8-10-23)21-5-3-20(4-6-21)17-29(34)35;1-19-3-2-4-25(31)29(19)32-30(36)33-15-16-37-27-18-24(13-14-26(27)33)23-11-9-22(10-12-23)21-7-5-20(6-8-21)17-28(34)35/h3-4,7-14,20,22-23H,1-2,5-6,15,17-19H2,(H,33,37)(H,35,36);2-5,10-15,19-21H,6-9,16-18H2,1H3,(H,32,37)(H,34,35);2,7-13,16,18,20-21H,3-6,14-15,17H2,1H3,(H,32,36)(H,34,35);2-4,9-14,18,20-21H,5-8,15-17H2,1H3,(H,32,36)(H,34,35)
InChIKeyRSQUJXFRNOTKOG-UHFFFAOYSA-N
XLogP26.88
TPSA365.57 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002043.38
LogP ≤ 526.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 160717441) is 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is COC(=O)c1ccccc1NC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.Cc1ccc(F)c(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)c1.Cc1cccc(F)c1NC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.N#CCc1ccc(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)cc1.
What is the InChIKey of 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is RSQUJXFRNOTKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4.C31H32N2O6.2C30H31FN2O4/c32-16-15-21-3-12-27(13-4-21)33-31(37)34-17-18-38-29-20-26(11-14-28(29)34)25-9-7-24(8-10-25)23-5-1-22(2-6-23)19-30(35)36;1-38-30(36)25-4-2-3-5-26(25)32-31(37)33-16-17-39-28-19-24(14-15-27(28)33)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-29(34)35;1-19-2-12-25(31)26(16-19)32-30(36)33-14-15-37-28-18-24(11-13-27(28)33)23-9-7-22(8-10-23)21-5-3-20(4-6-21)17-29(34)35;1-19-3-2-4-25(31)29(19)32-30(36)33-15-16-37-27-18-24(13-14-26(27)33)23-11-9-22(10-12-23)21-7-5-20(6-8-21)17-28(34)35/h3-4,7-14,20,22-23H,1-2,5-6,15,17-19H2,(H,33,37)(H,35,36);2-5,10-15,19-21H,6-9,16-18H2,1H3,(H,32,37)(H,34,35);2,7-13,16,18,20-21H,3-6,14-15,17H2,1H3,(H,32,36)(H,34,35);2-4,9-14,18,20-21H,5-8,15-17H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 2043.38 g/mol, XLogP of 26.88, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-fluoro-6-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[4-[(2-methoxycarbonylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 160717441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).