(3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C28H20ClFN4O3 — CID 151791677

About (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

(3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 151791677) has the molecular formula C28H20ClFN4O3 and a molecular weight of 514.94 g/mol. Its IUPAC name is (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• PubChem CID: 151791677
• Molecular Formula: C28H20ClFN4O3
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.12
• IUPAC Name: (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• SMILES: O=C(c1ccncc1)c1c(F)cccc1CN1C(=O)c2ccc(Cl)cc2NC(=O)[C@H]1Cc1ccccn1
• InChI: InChI=1S/C28H20ClFN4O3/c29-19-7-8-21-23(14-19)33-27(36)24(15-20-5-1-2-11-32-20)34(28(21)37)16-18-4-3-6-22(30)25(18)26(35)17-9-12-31-13-10-17/h1-14,24H,15-16H2,(H,33,36)/t24-/m1/s1
• InChIKey: RWSZOPNHKHANSN-XMMPIXPASA-N
• XLogP: 4.71
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The IUPAC name of (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 151791677) is (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione is O=C(c1ccncc1)c1c(F)cccc1CN1C(=O)c2ccc(Cl)cc2NC(=O)[C@H]1Cc1ccccn1.

What is the InChIKey of (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The InChIKey is RWSZOPNHKHANSN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H20ClFN4O3/c29-19-7-8-21-23(14-19)33-27(36)24(15-20-5-1-2-11-32-20)34(28(21)37)16-18-4-3-6-22(30)25(18)26(35)17-9-12-31-13-10-17/h1-14,24H,15-16H2,(H,33,36)/t24-/m1/s1.

What are the key properties of (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

(3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 514.94 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-chloro-4-[[3-fluoro-2-(pyridine-4-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 151791677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).