9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C38H36N4O4 — CID 69217355

About 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69217355) has the molecular formula C38H36N4O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 69217355
• Molecular Formula: C38H36N4O4
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.27
• IUPAC Name: 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• SMILES: COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1Nc1ccccc1
• InChI: InChI=1S/C38H36N4O4/c1-44-37-25-28(9-16-34(37)39-29-5-3-2-4-6-29)27-8-14-32-35(24-27)40-33-15-7-26(23-36(33)41-38(32)43)17-20-46-31-12-10-30(11-13-31)42-18-21-45-22-19-42/h2-16,23-25,39-40H,17-22H2,1H3,(H,41,43)
• InChIKey: QGKNTMATXUZGPR-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 84.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69217355) is 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1Nc1ccccc1.

What is the InChIKey of 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The InChIKey is QGKNTMATXUZGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-44-37-25-28(9-16-34(37)39-29-5-3-2-4-6-29)27-8-14-32-35(24-27)40-33-15-7-26(23-36(33)41-38(32)43)17-20-46-31-12-10-30(11-13-31)42-18-21-45-22-19-42/h2-16,23-25,39-40H,17-22H2,1H3,(H,41,43).

What are the key properties of 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 612.73 g/mol, XLogP of 7.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-anilino-3-methoxyphenyl)-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69217355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).