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

C38H36N4O5 — CID 69219351

IUPAC9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1OCc1ccncc1
InChIInChI=1S/C38H36N4O5/c1-44-37-24-29(4-11-36(37)47-25-27-12-15-39-16-13-27)28-3-9-32-34(23-28)40-33-10-2-26(22-35(33)41-38(32)43)14-19-46-31-7-5-30(6-8-31)42-17-20-45-21-18-42/h2-13,15-16,22-24,40H,14,17-21,25H2,1H3,(H,41,43)
InChIKeyNQXQVJPGBFRHKM-UHFFFAOYSA-N
MW628.73 g/mol
LogP7.10
Rot. Bonds10

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

9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219351) has the molecular formula C38H36N4O5 and a molecular weight of 628.73 g/mol. Its IUPAC name is 9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69219351
Molecular FormulaC38H36N4O5
Molecular Weight628.73 g/mol
Exact Mass628.27
IUPAC Name9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1OCc1ccncc1
InChIInChI=1S/C38H36N4O5/c1-44-37-24-29(4-11-36(37)47-25-27-12-15-39-16-13-27)28-3-9-32-34(23-28)40-33-10-2-26(22-35(33)41-38(32)43)14-19-46-31-7-5-30(6-8-31)42-17-20-45-21-18-42/h2-13,15-16,22-24,40H,14,17-21,25H2,1H3,(H,41,43)
InChIKeyNQXQVJPGBFRHKM-UHFFFAOYSA-N
XLogP7.10
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[3-methoxy-4-(pyridin-4-ylmethoxy)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-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219351) is 9-[3-methoxy-4-(pyridin-4-ylmethoxy)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-(pyridin-4-ylmethoxy)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-(pyridin-4-ylmethoxy)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)ccc1OCc1ccncc1.
What is the InChIKey of 9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is NQXQVJPGBFRHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O5/c1-44-37-24-29(4-11-36(37)47-25-27-12-15-39-16-13-27)28-3-9-32-34(23-28)40-33-10-2-26(22-35(33)41-38(32)43)14-19-46-31-7-5-30(6-8-31)42-17-20-45-21-18-42/h2-13,15-16,22-24,40H,14,17-21,25H2,1H3,(H,41,43).
What are the key properties of 9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 628.73 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69219351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).