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

C37H40N4O5 — CID 69216498

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

9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69216498) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is 9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 69216498
• Molecular Formula: C37H40N4O5
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.30
• IUPAC Name: 9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-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)ccc1CN1CCOCC1
• InChI: InChI=1S/C37H40N4O5/c1-43-36-24-28(3-4-29(36)25-40-13-18-44-19-14-40)27-5-10-32-34(23-27)38-33-11-2-26(22-35(33)39-37(32)42)12-17-46-31-8-6-30(7-9-31)41-15-20-45-21-16-41/h2-11,22-24,38H,12-21,25H2,1H3,(H,39,42)
• InChIKey: UCERICRQYQRMRD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 84.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69216498) is 9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

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

The canonical SMILES for 9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-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)ccc1CN1CCOCC1.

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

The InChIKey is UCERICRQYQRMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-43-36-24-28(3-4-29(36)25-40-13-18-44-19-14-40)27-5-10-32-34(23-27)38-33-11-2-26(22-35(33)39-37(32)42)12-17-46-31-8-6-30(7-9-31)41-15-20-45-21-16-41/h2-11,22-24,38H,12-21,25H2,1H3,(H,39,42).

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

9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 620.75 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69216498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).