N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide

C109H113Cl3F2N20O15 — CID 158846832

About N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide

N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide (PubChem CID 158846832) has the molecular formula C109H113Cl3F2N20O15 and a molecular weight of 2087.58 g/mol. Its IUPAC name is N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
• PubChem CID: 158846832
• Molecular Formula: C109H113Cl3F2N20O15
• Molecular Weight: 2087.58 g/mol
• Exact Mass: 2084.77
• IUPAC Name: N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)NC(=O)CN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)NC(=O)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)OCC(=O)C4)C1.Cc1c2c(cc3nc(NC(=O)c4ccccc4)n([C@@H]4CCCCN(C(=O)/C=C/N5CCCC5)C4)c13)OC(F)(F)O2
• InChI: InChI=1S/C29H31F2N5O4.C27H29ClN6O3.C27H27ClN4O4.C26H26ClN5O4/c1-19-25-22(17-23-26(19)40-29(30,31)39-23)32-28(33-27(38)20-9-3-2-4-10-20)36(25)21-11-5-6-15-35(18-21)24(37)12-16-34-13-7-8-14-34;1-4-22(36)33-11-6-5-10-18(14-33)34-25-19(13-20-24(23(25)28)30-21(35)15-32(20)3)29-27(34)31-26(37)17-9-7-8-16(2)12-17;1-3-22(34)31-10-5-4-9-19(14-31)32-24-21(13-18-12-20(33)15-36-25(18)23(24)28)29-27(32)30-26(35)17-8-6-7-16(2)11-17;1-3-21(34)31-10-5-4-9-17(13-31)32-24-18(12-19-23(22(24)27)29-20(33)14-36-19)28-26(32)30-25(35)16-8-6-7-15(2)11-16/h2-4,9-10,12,16-17,21H,5-8,11,13-15,18H2,1H3,(H,32,33,38);4,7-9,12-13,18H,1,5-6,10-11,14-15H2,2-3H3,(H,30,35)(H,29,31,37);3,6-8,11,13,19H,1,4-5,9-10,12,14-15H2,2H3,(H,29,30,35);3,6-8,11-12,17H,1,4-5,9-10,13-14H2,2H3,(H,29,33)(H,28,30,35)/b16-12+;;;/t21-;18-;19-;17-/m1111/s1
• InChIKey: IYYAMHLVMHCVDB-JVUWYONASA-N
• XLogP: 18.27
• TPSA: 387.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2087.58
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?

The IUPAC name of N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide (CID 158846832) is N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide.

What is the SMILES notation for N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?

The canonical SMILES for N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)NC(=O)CN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)NC(=O)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)OCC(=O)C4)C1.Cc1c2c(cc3nc(NC(=O)c4ccccc4)n([C@@H]4CCCCN(C(=O)/C=C/N5CCCC5)C4)c13)OC(F)(F)O2.

What is the InChIKey of N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?

The InChIKey is IYYAMHLVMHCVDB-JVUWYONASA-N. The full InChI is InChI=1S/C29H31F2N5O4.C27H29ClN6O3.C27H27ClN4O4.C26H26ClN5O4/c1-19-25-22(17-23-26(19)40-29(30,31)39-23)32-28(33-27(38)20-9-3-2-4-10-20)36(25)21-11-5-6-15-35(18-21)24(37)12-16-34-13-7-8-14-34;1-4-22(36)33-11-6-5-10-18(14-33)34-25-19(13-20-24(23(25)28)30-21(35)15-32(20)3)29-27(34)31-26(37)17-9-7-8-16(2)12-17;1-3-22(34)31-10-5-4-9-19(14-31)32-24-21(13-18-12-20(33)15-36-25(18)23(24)28)29-27(32)30-26(35)17-8-6-7-16(2)11-17;1-3-21(34)31-10-5-4-9-17(13-31)32-24-18(12-19-23(22(24)27)29-20(33)14-36-19)28-26(32)30-25(35)16-8-6-7-15(2)11-16/h2-4,9-10,12,16-17,21H,5-8,11,13-15,18H2,1H3,(H,32,33,38);4,7-9,12-13,18H,1,5-6,10-11,14-15H2,2-3H3,(H,30,35)(H,29,31,37);3,6-8,11,13,19H,1,4-5,9-10,12,14-15H2,2H3,(H,29,30,35);3,6-8,11-12,17H,1,4-5,9-10,13-14H2,2H3,(H,29,33)(H,28,30,35)/b16-12+;;;/t21-;18-;19-;17-/m1111/s1.

What are the key properties of N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide?

N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide has a molecular weight of 2087.58 g/mol, XLogP of 18.27, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-8-methyl-6-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-5,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]-3-methylbenzamide;N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-pyrano[3,2-f]benzimidazol-2-yl]-3-methylbenzamide;N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide is sourced from PubChem (CID 158846832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).