8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

C63H55F2N11O6 — CID 146864523

About 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 146864523) has the molecular formula C63H55F2N11O6 and a molecular weight of 1100.20 g/mol. Its IUPAC name is 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 146864523
• Molecular Formula: C63H55F2N11O6
• Molecular Weight: 1100.20 g/mol
• Exact Mass: 1099.43
• IUPAC Name: 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CN(C)c1ccc(-c2nc3ncc(Cn4cc(-c5nc6nccc(-c7ccc(CN8CCOc9cc(C%10CC%10)cc(F)c9C8=O)cc7CO)c6[nH]5)cn4)c(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cc1
• InChI: InChI=1S/C63H55F2N11O6/c1-73(2)43-13-11-37(12-14-43)58-70-57-53(45-4-3-5-50(47(45)33-78)76-19-21-82-52-26-39(36-9-10-36)24-49(65)55(52)63(76)80)41(27-67-61(57)71-58)30-75-31-42(28-68-75)59-69-56-46(16-17-66-60(56)72-59)44-15-6-34(22-40(44)32-77)29-74-18-20-81-51-25-38(35-7-8-35)23-48(64)54(51)62(74)79/h3-6,11-17,22-28,31,35-36,77-78H,7-10,18-21,29-30,32-33H2,1-2H3,(H,66,69,72)(H,67,70,71)
• InChIKey: SLPCXHQYSZWORJ-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 203.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.20
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 146864523) is 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is CN(C)c1ccc(-c2nc3ncc(Cn4cc(-c5nc6nccc(-c7ccc(CN8CCOc9cc(C%10CC%10)cc(F)c9C8=O)cc7CO)c6[nH]5)cn4)c(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cc1.

What is the InChIKey of 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is SLPCXHQYSZWORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55F2N11O6/c1-73(2)43-13-11-37(12-14-43)58-70-57-53(45-4-3-5-50(47(45)33-78)76-19-21-82-52-26-39(36-9-10-36)24-49(65)55(52)63(76)80)41(27-67-61(57)71-58)30-75-31-42(28-68-75)59-69-56-46(16-17-66-60(56)72-59)44-15-6-34(22-40(44)32-77)29-74-18-20-81-51-25-38(35-7-8-35)23-48(64)54(51)62(74)79/h3-6,11-17,22-28,31,35-36,77-78H,7-10,18-21,29-30,32-33H2,1-2H3,(H,66,69,72)(H,67,70,71).

What are the key properties of 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?

8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 1100.20 g/mol, XLogP of 10.30, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-3-(hydroxymethyl)phenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 146864523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).