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

C16H16N2O2 — CID 10107074

IUPAC2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1ccc(C2CNC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C16H16N2O2/c1-20-12-8-6-11(7-9-12)15-10-17-16(19)13-4-2-3-5-14(13)18-15/h2-9,15,18H,10H2,1H3,(H,17,19)
InChIKeyTUXCVHHCLAIVQO-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.59
Rot. Bonds2

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

2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 10107074) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID10107074
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1ccc(C2CNC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C16H16N2O2/c1-20-12-8-6-11(7-9-12)15-10-17-16(19)13-4-2-3-5-14(13)18-15/h2-9,15,18H,10H2,1H3,(H,17,19)
InChIKeyTUXCVHHCLAIVQO-UHFFFAOYSA-N
XLogP2.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 20577024
4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 16740807
4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 577333
(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
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1H-quinolin-4-one
CID 110538830
(5S)-5-(4-methoxyphenyl)piperazin-2-one
CID 124546630
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
(3S,6S)-6-(4-methoxyphenyl)-3-methylpiperidin-2-one
CID 177493796
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
7-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 77142132
6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 71753924

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 10107074) is 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is COc1ccc(C2CNC(=O)c3ccccc3N2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is TUXCVHHCLAIVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-12-8-6-11(7-9-12)15-10-17-16(19)13-4-2-3-5-14(13)18-15/h2-9,15,18H,10H2,1H3,(H,17,19).
What are the key properties of 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 268.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 10107074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).