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

C37H39N3O6 — CID 69219681

IUPAC9-[3-methoxy-4-(oxolan-2-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)ccc1OCC1CCCO1
InChIInChI=1S/C37H39N3O6/c1-42-36-23-27(6-13-35(36)46-24-30-3-2-17-44-30)26-5-11-31-33(22-26)38-32-12-4-25(21-34(32)39-37(31)41)14-18-45-29-9-7-28(8-10-29)40-15-19-43-20-16-40/h4-13,21-23,30,38H,2-3,14-20,24H2,1H3,(H,39,41)
InChIKeyUQJWEQOSXZCQQY-UHFFFAOYSA-N
MW621.73 g/mol
LogP6.69
Rot. Bonds10

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

9-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219681) has the molecular formula C37H39N3O6 and a molecular weight of 621.73 g/mol. Its IUPAC name is 9-[3-methoxy-4-(oxolan-2-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-(oxolan-2-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69219681
Molecular FormulaC37H39N3O6
Molecular Weight621.73 g/mol
Exact Mass621.28
IUPAC Name9-[3-methoxy-4-(oxolan-2-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)ccc1OCC1CCCO1
InChIInChI=1S/C37H39N3O6/c1-42-36-23-27(6-13-35(36)46-24-30-3-2-17-44-30)26-5-11-31-33(22-26)38-32-12-4-25(21-34(32)39-37(31)41)14-18-45-29-9-7-28(8-10-29)40-15-19-43-20-16-40/h4-13,21-23,30,38H,2-3,14-20,24H2,1H3,(H,39,41)
InChIKeyUQJWEQOSXZCQQY-UHFFFAOYSA-N
XLogP6.69
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-methoxy-4-(oxolan-2-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-(oxolan-2-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219681) is 9-[3-methoxy-4-(oxolan-2-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-(oxolan-2-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-(oxolan-2-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)ccc1OCC1CCCO1.
What is the InChIKey of 9-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is UQJWEQOSXZCQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6/c1-42-36-23-27(6-13-35(36)46-24-30-3-2-17-44-30)26-5-11-31-33(22-26)38-32-12-4-25(21-34(32)39-37(31)41)14-18-45-29-9-7-28(8-10-29)40-15-19-43-20-16-40/h4-13,21-23,30,38H,2-3,14-20,24H2,1H3,(H,39,41).
What are the key properties of 9-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 621.73 g/mol, XLogP of 6.69, 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-(oxolan-2-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69219681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).