6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

C24H26N4O2 — CID 135369974

IUPAC6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCN1C[C@H](N2CCc3cn(CCc4ccccc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C24H26N4O2/c1-26-16-20(17-30-22-10-6-5-9-21(22)26)28-14-12-19-15-27(25-23(19)24(28)29)13-11-18-7-3-2-4-8-18/h2-10,15,20H,11-14,16-17H2,1H3/t20-/m0/s1
InChIKeyJMMYNKRPPHPRSX-FQEVSTJZSA-N
MW402.50 g/mol
LogP3.02
Rot. Bonds4

About 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (PubChem CID 135369974) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
PubChem CID135369974
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCN1C[C@H](N2CCc3cn(CCc4ccccc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C24H26N4O2/c1-26-16-20(17-30-22-10-6-5-9-21(22)26)28-14-12-19-15-27(25-23(19)24(28)29)13-11-18-7-3-2-4-8-18/h2-10,15,20H,11-14,16-17H2,1H3/t20-/m0/s1
InChIKeyJMMYNKRPPHPRSX-FQEVSTJZSA-N
XLogP3.02
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one with MolForge

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Related Compounds

2-benzyl-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135370001
2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135370005
2-[(1,1-dihydroxythian-4-yl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135369596
2-chloro-7-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 161499504
(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-[(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)-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
(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-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-(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
(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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (CID 135369974) is 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is CN1C[C@H](N2CCc3cn(CCc4ccccc4)nc3C2=O)COc2ccccc21.
What is the InChIKey of 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The InChIKey is JMMYNKRPPHPRSX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-26-16-20(17-30-22-10-6-5-9-21(22)26)28-14-12-19-15-27(25-23(19)24(28)29)13-11-18-7-3-2-4-8-18/h2-10,15,20H,11-14,16-17H2,1H3/t20-/m0/s1.
What are the key properties of 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one has a molecular weight of 402.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 135369974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).