9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one

C24H23ClF3N5O2 — CID 168756755

About 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one

9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one (PubChem CID 168756755) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one
• PubChem CID: 168756755
• Molecular Formula: C24H23ClF3N5O2
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.15
• IUPAC Name: 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one
• SMILES: Cc1cc(Cl)cc2c1-c1cc(F)cnc1N(C)C(=O)N2c1c(F)cc(NCCNCCO)cc1F
• InChI: InChI=1S/C24H23ClF3N5O2/c1-13-7-14(25)8-20-21(13)17-9-15(26)12-31-23(17)32(2)24(35)33(20)22-18(27)10-16(11-19(22)28)30-4-3-29-5-6-34/h7-12,29-30,34H,3-6H2,1-2H3
• InChIKey: OLFQUXIMSNUJBB-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one?

The IUPAC name of 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one (CID 168756755) is 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one.

What is the SMILES notation for 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one?

The canonical SMILES for 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one is Cc1cc(Cl)cc2c1-c1cc(F)cnc1N(C)C(=O)N2c1c(F)cc(NCCNCCO)cc1F.

What is the InChIKey of 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one?

The InChIKey is OLFQUXIMSNUJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c1-13-7-14(25)8-20-21(13)17-9-15(26)12-31-23(17)32(2)24(35)33(20)22-18(27)10-16(11-19(22)28)30-4-3-29-5-6-34/h7-12,29-30,34H,3-6H2,1-2H3.

What are the key properties of 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one?

9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one has a molecular weight of 505.93 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one is sourced from PubChem (CID 168756755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).