1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one

C20H22N2O — CID 70161624

IUPAC1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one
SMILESCC(C)(C)c1ccc(CN2CC(=O)N=Cc3ccccc32)cc1
InChIInChI=1S/C20H22N2O/c1-20(2,3)17-10-8-15(9-11-17)13-22-14-19(23)21-12-16-6-4-5-7-18(16)22/h4-12H,13-14H2,1-3H3
InChIKeyZJTLEHAEARMEMQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.95
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one

1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one (PubChem CID 70161624) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one
PubChem CID70161624
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one
SMILESCC(C)(C)c1ccc(CN2CC(=O)N=Cc3ccccc32)cc1
InChIInChI=1S/C20H22N2O/c1-20(2,3)17-10-8-15(9-11-17)13-22-14-19(23)21-12-16-6-4-5-7-18(16)22/h4-12H,13-14H2,1-3H3
InChIKeyZJTLEHAEARMEMQ-UHFFFAOYSA-N
XLogP3.95
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one (CID 70161624) is 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one is CC(C)(C)c1ccc(CN2CC(=O)N=Cc3ccccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one?
The InChIKey is ZJTLEHAEARMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-20(2,3)17-10-8-15(9-11-17)13-22-14-19(23)21-12-16-6-4-5-7-18(16)22/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one?
1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one has a molecular weight of 306.41 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one is sourced from PubChem (CID 70161624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).