N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide

C157H171F2N31O24 — CID 158399291

IUPACN-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc4c(c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)N(C2CC2)CCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCC(F)(F)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4oc(CO)nc4c32)C1
InChIInChI=1S/C28H32N6O3.C27H31N5O5.C26H27F2N5O4.C26H29N5O4.C25H26N6O4.C25H26N4O4/c1-3-24(35)32-13-5-4-6-21(17-32)34-25-22(9-10-23-26(25)33(14-15-37-23)20-7-8-20)30-28(34)31-27(36)19-11-12-29-18(2)16-19;1-3-23(33)31-11-5-4-6-20(17-31)32-24-21(7-8-22-25(24)37-15-13-35-12-14-36-22)29-27(32)30-26(34)19-9-10-28-18(2)16-19;1-3-21(34)32-11-5-4-6-18(13-32)33-22-19(7-8-20-23(22)37-15-26(27,28)14-36-20)30-25(33)31-24(35)17-9-10-29-16(2)12-17;1-3-22(32)30-12-5-4-7-19(16-30)31-23-20(8-9-21-24(23)35-14-6-13-34-21)28-26(31)29-25(33)18-10-11-27-17(2)15-18;1-3-21(33)30-11-5-4-6-17(13-30)31-23-18(7-8-19-22(23)28-20(14-32)35-19)27-25(31)29-24(34)16-9-10-26-15(2)12-16;1-2-21(30)28-13-7-6-10-18(16-28)29-22-19(11-12-20-23(22)33-15-14-32-20)26-25(29)27-24(31)17-8-4-3-5-9-17/h3,9-12,16,20-21H,1,4-8,13-15,17H2,2H3,(H,30,31,36);3,7-10,16,20H,1,4-6,11-15,17H2,2H3,(H,29,30,34);3,7-10,12,18H,1,4-6,11,13-15H2,2H3,(H,30,31,35);3,8-11,15,19H,1,4-7,12-14,16H2,2H3,(H,28,29,33);3,7-10,12,17,32H,1,4-6,11,13-14H2,2H3,(H,27,29,34);2-5,8-9,11-12,18H,1,6-7,10,13-16H2,(H,26,27,31)/t21-;20-;18-;19-;17-;18-/m111111/s1
InChIKeyGXXDDXJBNFATJT-RWTBPAPWSA-N
MW2914.28 g/mol
LogP22.81
Rot. Bonds26

About N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide

N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide (PubChem CID 158399291) has the molecular formula C157H171F2N31O24 and a molecular weight of 2914.28 g/mol. Its IUPAC name is N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
PubChem CID158399291
Molecular FormulaC157H171F2N31O24
Molecular Weight2914.28 g/mol
Exact Mass2912.31
IUPAC NameN-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc4c(c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)N(C2CC2)CCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCC(F)(F)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4oc(CO)nc4c32)C1
InChIInChI=1S/C28H32N6O3.C27H31N5O5.C26H27F2N5O4.C26H29N5O4.C25H26N6O4.C25H26N4O4/c1-3-24(35)32-13-5-4-6-21(17-32)34-25-22(9-10-23-26(25)33(14-15-37-23)20-7-8-20)30-28(34)31-27(36)19-11-12-29-18(2)16-19;1-3-23(33)31-11-5-4-6-20(17-31)32-24-21(7-8-22-25(24)37-15-13-35-12-14-36-22)29-27(32)30-26(34)19-9-10-28-18(2)16-19;1-3-21(34)32-11-5-4-6-18(13-32)33-22-19(7-8-20-23(22)37-15-26(27,28)14-36-20)30-25(33)31-24(35)17-9-10-29-16(2)12-17;1-3-22(32)30-12-5-4-7-19(16-30)31-23-20(8-9-21-24(23)35-14-6-13-34-21)28-26(31)29-25(33)18-10-11-27-17(2)15-18;1-3-21(33)30-11-5-4-6-17(13-30)31-23-18(7-8-19-22(23)28-20(14-32)35-19)27-25(31)29-24(34)16-9-10-26-15(2)12-16;1-2-21(30)28-13-7-6-10-18(16-28)29-22-19(11-12-20-23(22)33-15-14-32-20)26-25(29)27-24(31)17-8-4-3-5-9-17/h3,9-12,16,20-21H,1,4-8,13-15,17H2,2H3,(H,30,31,36);3,7-10,16,20H,1,4-6,11-15,17H2,2H3,(H,29,30,34);3,7-10,12,18H,1,4-6,11,13-15H2,2H3,(H,30,31,35);3,8-11,15,19H,1,4-7,12-14,16H2,2H3,(H,28,29,33);3,7-10,12,17,32H,1,4-6,11,13-14H2,2H3,(H,27,29,34);2-5,8-9,11-12,18H,1,6-7,10,13-16H2,(H,26,27,31)/t21-;20-;18-;19-;17-;18-/m111111/s1
InChIKeyGXXDDXJBNFATJT-RWTBPAPWSA-N
XLogP22.81
TPSA609.63 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds26
Heavy Atoms214
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002914.28
LogP ≤ 522.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The IUPAC name of N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide (CID 158399291) is N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc4c(c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)N(C2CC2)CCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCC(F)(F)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4oc(CO)nc4c32)C1.
What is the InChIKey of N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
The InChIKey is GXXDDXJBNFATJT-RWTBPAPWSA-N. The full InChI is InChI=1S/C28H32N6O3.C27H31N5O5.C26H27F2N5O4.C26H29N5O4.C25H26N6O4.C25H26N4O4/c1-3-24(35)32-13-5-4-6-21(17-32)34-25-22(9-10-23-26(25)33(14-15-37-23)20-7-8-20)30-28(34)31-27(36)19-11-12-29-18(2)16-19;1-3-23(33)31-11-5-4-6-20(17-31)32-24-21(7-8-22-25(24)37-15-13-35-12-14-36-22)29-27(32)30-26(34)19-9-10-28-18(2)16-19;1-3-21(34)32-11-5-4-6-18(13-32)33-22-19(7-8-20-23(22)37-15-26(27,28)14-36-20)30-25(33)31-24(35)17-9-10-29-16(2)12-17;1-3-22(32)30-12-5-4-7-19(16-30)31-23-20(8-9-21-24(23)35-14-6-13-34-21)28-26(31)29-25(33)18-10-11-27-17(2)15-18;1-3-21(33)30-11-5-4-6-17(13-30)31-23-18(7-8-19-22(23)28-20(14-32)35-19)27-25(31)29-24(34)16-9-10-26-15(2)12-16;1-2-21(30)28-13-7-6-10-18(16-28)29-22-19(11-12-20-23(22)33-15-14-32-20)26-25(29)27-24(31)17-8-4-3-5-9-17/h3,9-12,16,20-21H,1,4-8,13-15,17H2,2H3,(H,30,31,36);3,7-10,16,20H,1,4-6,11-15,17H2,2H3,(H,29,30,34);3,7-10,12,18H,1,4-6,11,13-15H2,2H3,(H,30,31,35);3,8-11,15,19H,1,4-7,12-14,16H2,2H3,(H,28,29,33);3,7-10,12,17,32H,1,4-6,11,13-14H2,2H3,(H,27,29,34);2-5,8-9,11-12,18H,1,6-7,10,13-16H2,(H,26,27,31)/t21-;20-;18-;19-;17-;18-/m111111/s1.
What are the key properties of N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide?
N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide has a molecular weight of 2914.28 g/mol, XLogP of 22.81, 26 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;N-[2-(hydroxymethyl)-8-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-e][1,3]benzoxazol-7-yl]-2-methylpyridine-4-carboxamide;2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]pyridine-4-carboxamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide;N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 158399291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).