9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C27H23N3O4 — CID 69220205

IUPAC9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CCn4ccccc4=O)cc2NC3=O)ccc1O
InChIInChI=1S/C27H23N3O4/c1-34-25-16-19(7-10-24(25)31)18-6-8-20-22(15-18)28-21-9-5-17(14-23(21)29-27(20)33)11-13-30-12-3-2-4-26(30)32/h2-10,12,14-16,28,31H,11,13H2,1H3,(H,29,33)
InChIKeyAODLCUFYCKOUNU-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.78
Rot. Bonds5

About 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69220205) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69220205
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CCn4ccccc4=O)cc2NC3=O)ccc1O
InChIInChI=1S/C27H23N3O4/c1-34-25-16-19(7-10-24(25)31)18-6-8-20-22(15-18)28-21-9-5-17(14-23(21)29-27(20)33)11-13-30-12-3-2-4-26(30)32/h2-10,12,14-16,28,31H,11,13H2,1H3,(H,29,33)
InChIKeyAODLCUFYCKOUNU-UHFFFAOYSA-N
XLogP4.78
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69220205) is 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc(-c2ccc3c(c2)Nc2ccc(CCn4ccccc4=O)cc2NC3=O)ccc1O.
What is the InChIKey of 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is AODLCUFYCKOUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-34-25-16-19(7-10-24(25)31)18-6-8-20-22(15-18)28-21-9-5-17(14-23(21)29-27(20)33)11-13-30-12-3-2-4-26(30)32/h2-10,12,14-16,28,31H,11,13H2,1H3,(H,29,33).
What are the key properties of 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 453.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxy-3-methoxyphenyl)-3-[2-(2-oxo-1-pyridinyl)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69220205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).