N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane

C105H112Cl4F4N20O14 — CID 159227802

About N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane

N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane (PubChem CID 159227802) has the molecular formula C105H112Cl4F4N20O14 and a molecular weight of 2095.98 g/mol. Its IUPAC name is N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane.

Molecular Properties

• Compound Name: N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane
• PubChem CID: 159227802
• Molecular Formula: C105H112Cl4F4N20O14
• Molecular Weight: 2095.98 g/mol
• Exact Mass: 2092.74
• IUPAC Name: N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane
• SMILES: C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)N(C)CC(F)(F)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)OCC(F)(F)CN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc4c(c(Cl)c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc4c(c(Cl)c32)OCCO4)C1
• InChI: InChI=1S/2C27H28ClF2N5O3.2C25H26ClN5O4.CH4/c1-3-21(36)34-12-8-7-11-18(14-34)35-23-19(31-26(35)32-25(37)17-9-5-4-6-10-17)13-20-24(22(23)28)33(2)15-27(29,30)16-38-20;1-3-21(36)34-12-8-7-11-18(14-34)35-23-19(31-26(35)32-25(37)17-9-5-4-6-10-17)13-20-24(22(23)28)38-16-27(29,30)15-33(20)2;2*1-3-20(32)30-9-5-4-6-17(14-30)31-22-18(13-19-23(21(22)26)35-11-10-34-19)28-25(31)29-24(33)16-7-8-27-15(2)12-16;/h2*3-6,9-10,13,18H,1,7-8,11-12,14-16H2,2H3,(H,31,32,37);2*3,7-8,12-13,17H,1,4-6,9-11,14H2,2H3,(H,28,29,33);1H4/t2*18-;2*17-;/m1111./s1
• InChIKey: KSMXZMCVRAZFHW-NGIGLOOZSA-N
• XLogP: 19.24
• TPSA: 356.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.98
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane?

The IUPAC name of N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane (CID 159227802) is N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane.

What is the SMILES notation for N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane?

The canonical SMILES for N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane is C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)N(C)CC(F)(F)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)OCC(F)(F)CN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc4c(c(Cl)c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc4c(c(Cl)c32)OCCO4)C1.

What is the InChIKey of N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane?

The InChIKey is KSMXZMCVRAZFHW-NGIGLOOZSA-N. The full InChI is InChI=1S/2C27H28ClF2N5O3.2C25H26ClN5O4.CH4/c1-3-21(36)34-12-8-7-11-18(14-34)35-23-19(31-26(35)32-25(37)17-9-5-4-6-10-17)13-20-24(22(23)28)33(2)15-27(29,30)16-38-20;1-3-21(36)34-12-8-7-11-18(14-34)35-23-19(31-26(35)32-25(37)17-9-5-4-6-10-17)13-20-24(22(23)28)38-16-27(29,30)15-33(20)2;2*1-3-20(32)30-9-5-4-6-17(14-30)31-22-18(13-19-23(21(22)26)35-11-10-34-19)28-25(31)29-24(33)16-7-8-27-15(2)12-16;/h2*3-6,9-10,13,18H,1,7-8,11-12,14-16H2,2H3,(H,31,32,37);2*3,7-8,12-13,17H,1,4-6,9-11,14H2,2H3,(H,28,29,33);1H4/t2*18-;2*17-;/m1111./s1.

What are the key properties of N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane?

N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane has a molecular weight of 2095.98 g/mol, XLogP of 19.24, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;N-[10-chloro-7,7-difluoro-9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide;bis(N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide);methane is sourced from PubChem (CID 159227802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).