(3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C23H23N5O3 — CID 135309034

IUPAC(3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCCn3nc(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C23H23N5O3/c1-26-17-10-5-6-11-19(17)31-15-18(22(26)29)27-12-7-13-28-21(23(27)30)24-20(25-28)14-16-8-3-2-4-9-16/h2-6,8-11,18H,7,12-15H2,1H3/t18-/m0/s1
InChIKeyMMOAFMYHHQDQGX-SFHVURJKSA-N
MW417.47 g/mol
LogP2.14
Rot. Bonds3

About (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135309034) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135309034
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCCn3nc(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C23H23N5O3/c1-26-17-10-5-6-11-19(17)31-15-18(22(26)29)27-12-7-13-28-21(23(27)30)24-20(25-28)14-16-8-3-2-4-9-16/h2-6,8-11,18H,7,12-15H2,1H3/t18-/m0/s1
InChIKeyMMOAFMYHHQDQGX-SFHVURJKSA-N
XLogP2.14
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308901
(3S)-3-(2-benzyl-3-bromo-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309104
(3S)-3-[2-benzyl-3-(hydroxymethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308916
(3S)-3-(2-benzyl-3-chloro-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309128
(3S)-3-(3-acetyl-2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140938981
5-methyl-3-(7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309000
(3S)-5-methyl-3-[2-[(1-methylcyclobutyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308948
(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140939012
(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308925
(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308885
(7S)-7-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-2,5-dimethyl-7,8-dihydro-[1,3]thiazolo[4,5-h][1,5]benzoxazepin-6-one
CID 166124363
(8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione
CID 157046173

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135309034) is (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N2CCCn3nc(Cc4ccccc4)nc3C2=O)COc2ccccc21.
What is the InChIKey of (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is MMOAFMYHHQDQGX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-26-17-10-5-6-11-19(17)31-15-18(22(26)29)27-12-7-13-28-21(23(27)30)24-20(25-28)14-16-8-3-2-4-9-16/h2-6,8-11,18H,7,12-15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 417.47 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-benzyl-9-oxo-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135309034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).