3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one

C15H15N3O — CID 163868057

IUPAC3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESNC1N=C(C2=CCCC=C2)c2ccccc2NC1=O
InChIInChI=1S/C15H15N3O/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10/h2,4-9,14H,1,3,16H2,(H,17,19)
InChIKeyPIJXPOZKUJLTHX-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.99
Rot. Bonds1

About 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one

3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 163868057) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID163868057
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESNC1N=C(C2=CCCC=C2)c2ccccc2NC1=O
InChIInChI=1S/C15H15N3O/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10/h2,4-9,14H,1,3,16H2,(H,17,19)
InChIKeyPIJXPOZKUJLTHX-UHFFFAOYSA-N
XLogP1.99
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
3-amino-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 90088874
(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 129388993
3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene
CID 143255821
(3R)-3-amino-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118704781
5-(4-fluorophenyl)-3-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 69455524
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate
CID 145236685
amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236457
(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941410
5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23594951
3-(diethylamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 11659534
(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate
CID 134461148

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 163868057) is 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one is NC1N=C(C2=CCCC=C2)c2ccccc2NC1=O.
What is the InChIKey of 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is PIJXPOZKUJLTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10/h2,4-9,14H,1,3,16H2,(H,17,19).
What are the key properties of 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 253.31 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163868057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).