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

C27H28ClF2N5O3 — CID 118400789

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-[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 (PubChem CID 118400789) has the molecular formula C27H28ClF2N5O3 and a molecular weight of 544.00 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.

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
• PubChem CID: 118400789
• Molecular Formula: C27H28ClF2N5O3
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.18
• 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
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)OCC(F)(F)CN4C)C1
• InChI: InChI=1S/C27H28ClF2N5O3/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)38-16-27(29,30)15-33(20)2/h3-6,9-10,13,18H,1,7-8,11-12,14-16H2,2H3,(H,31,32,37)/t18-/m1/s1
• InChIKey: KRWWTGLKMLZFQL-GOSISDBHSA-N
• XLogP: 5.15
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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?

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 (CID 118400789) 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.

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?

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 is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)OCC(F)(F)CN4C)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?

The InChIKey is KRWWTGLKMLZFQL-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3/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)38-16-27(29,30)15-33(20)2/h3-6,9-10,13,18H,1,7-8,11-12,14-16H2,2H3,(H,31,32,37)/t18-/m1/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-[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 has a molecular weight of 544.00 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 118400789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).