N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C38H39ClFN7O6 — CID 175976289

About N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 175976289) has the molecular formula C38H39ClFN7O6 and a molecular weight of 744.22 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 175976289
• Molecular Formula: C38H39ClFN7O6
• Molecular Weight: 744.22 g/mol
• Exact Mass: 743.26
• IUPAC Name: N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• SMILES: COCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2C)ncc1CN1CC(F)(CO)C=COC1=C=O
• InChI: InChI=1S/C38H39ClFN7O6/c1-23-26(27-8-6-10-29(34(27)39)44-37(51)35-42-31-18-45(2)13-11-32(31)46(35)3)7-5-9-28(23)43-36(50)30-15-24(20-52-4)25(16-41-30)17-47-21-38(40,22-49)12-14-53-33(47)19-48/h5-10,12,14-16,49H,11,13,17-18,20-22H2,1-4H3,(H,43,50)(H,44,51)
• InChIKey: IWFRWIUWXHGRBZ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 151.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.22
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 175976289) is N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is COCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2C)ncc1CN1CC(F)(CO)C=COC1=C=O.

What is the InChIKey of N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The InChIKey is IWFRWIUWXHGRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN7O6/c1-23-26(27-8-6-10-29(34(27)39)44-37(51)35-42-31-18-45(2)13-11-32(31)46(35)3)7-5-9-28(23)43-36(50)30-15-24(20-52-4)25(16-41-30)17-47-21-38(40,22-49)12-14-53-33(47)19-48/h5-10,12,14-16,49H,11,13,17-18,20-22H2,1-4H3,(H,43,50)(H,44,51).

What are the key properties of N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 744.22 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-[[5-[[5-fluoro-5-(hydroxymethyl)-2-(oxomethylidene)-4H-1,3-oxazepin-3-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 175976289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).