9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C16H17N3O2 — CID 20577024

IUPAC9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1ccc(C2CNC(=O)c3cccc(N)c3N2)cc1
InChIInChI=1S/C16H17N3O2/c1-21-11-7-5-10(6-8-11)14-9-18-16(20)12-3-2-4-13(17)15(12)19-14/h2-8,14,19H,9,17H2,1H3,(H,18,20)
InChIKeySBXDPCXXMIDQQU-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.17
Rot. Bonds2

About 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 20577024) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID20577024
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1ccc(C2CNC(=O)c3cccc(N)c3N2)cc1
InChIInChI=1S/C16H17N3O2/c1-21-11-7-5-10(6-8-11)14-9-18-16(20)12-3-2-4-13(17)15(12)19-14/h2-8,14,19H,9,17H2,1H3,(H,18,20)
InChIKeySBXDPCXXMIDQQU-UHFFFAOYSA-N
XLogP2.17
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10107074
(5S)-5-(4-methoxyphenyl)piperazin-2-one
CID 124546630
2-(4-methoxyphenyl)-7-methyl-2,3-dihydro-1H-indole
CID 3552722
(3S,5S)-5-(4-methoxyphenyl)-3-phenylpiperazin-2-one
CID 132820348
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 1482114
(3S,6S)-6-(4-methoxyphenyl)-3-methylpiperidin-2-one
CID 177493796
3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid
CID 24771904
4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 16740807
5-(4-methoxyphenyl)thiomorpholin-3-one
CID 105480891
(2S)-2-(4-methoxyphenyl)azetidine
CID 55278634
(2S)-2-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 95157848
(3S)-3-(4-methoxyphenyl)pyrrolidin-2-one
CID 94827666

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 20577024) is 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is COc1ccc(C2CNC(=O)c3cccc(N)c3N2)cc1.
What is the InChIKey of 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is SBXDPCXXMIDQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-21-11-7-5-10(6-8-11)14-9-18-16(20)12-3-2-4-13(17)15(12)19-14/h2-8,14,19H,9,17H2,1H3,(H,18,20).
What are the key properties of 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 283.33 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 20577024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).