3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C30H35ClN4O2 — CID 10792052

About 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 10792052) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
• PubChem CID: 10792052
• Molecular Formula: C30H35ClN4O2
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.24
• IUPAC Name: 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
• SMILES: CCCN(CCC)CCCCc1ccc(CC(=O)N2c3ccccc3C(=O)Nc3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C30H35ClN4O2/c1-3-16-34(17-4-2)18-8-7-9-22-12-14-23(15-13-22)19-28(36)35-27-11-6-5-10-25(27)30(37)33-26-20-24(31)21-32-29(26)35/h5-6,10-15,20-21H,3-4,7-9,16-19H2,1-2H3,(H,33,37)
• InChIKey: AEOTYJKXSFGKDM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?

The IUPAC name of 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 10792052) is 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CCCN(CCC)CCCCc1ccc(CC(=O)N2c3ccccc3C(=O)Nc3cc(Cl)cnc32)cc1.

What is the InChIKey of 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?

The InChIKey is AEOTYJKXSFGKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2/c1-3-16-34(17-4-2)18-8-7-9-22-12-14-23(15-13-22)19-28(36)35-27-11-6-5-10-25(27)30(37)33-26-20-24(31)21-32-29(26)35/h5-6,10-15,20-21H,3-4,7-9,16-19H2,1-2H3,(H,33,37).

What are the key properties of 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?

3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 519.09 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10792052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).