6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C29H28FN3O4 — CID 143735609

About 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 143735609) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 143735609
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(O)cccc3N2C(=O)c2ncccc2C)c(F)c1
• InChI: InChI=1S/C29H28FN3O4/c1-16-7-6-12-31-25(16)28(36)33-21-8-5-9-22(34)26(21)32-20-14-29(2,3)15-23(35)24(20)27(33)18-11-10-17(37-4)13-19(18)30/h5-13,27,32,34H,14-15H2,1-4H3
• InChIKey: QZQKGRHKTPUIEA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 143735609) is 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(O)cccc3N2C(=O)c2ncccc2C)c(F)c1.

What is the InChIKey of 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is QZQKGRHKTPUIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-16-7-6-12-31-25(16)28(36)33-21-8-5-9-22(34)26(21)32-20-14-29(2,3)15-23(35)24(20)27(33)18-11-10-17(37-4)13-19(18)30/h5-13,27,32,34H,14-15H2,1-4H3.

What are the key properties of 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 501.56 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 143735609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).