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

C23H22N4O3 — CID 135308904

IUPAC(3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3nn(Cc4ccccc4)cc3C2=O)COc2ccccc21
InChIInChI=1S/C23H22N4O3/c1-25-19-9-5-6-10-21(19)30-15-20(23(25)29)27-12-11-18-17(22(27)28)14-26(24-18)13-16-7-3-2-4-8-16/h2-10,14,20H,11-13,15H2,1H3/t20-/m0/s1
InChIKeyJQUQQTJJOJZNKB-FQEVSTJZSA-N
MW402.45 g/mol
LogP2.35
Rot. Bonds3

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

(3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135308904) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135308904
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3nn(Cc4ccccc4)cc3C2=O)COc2ccccc21
InChIInChI=1S/C23H22N4O3/c1-25-19-9-5-6-10-21(19)30-15-20(23(25)29)27-12-11-18-17(22(27)28)14-26(24-18)13-16-7-3-2-4-8-16/h2-10,14,20H,11-13,15H2,1H3/t20-/m0/s1
InChIKeyJQUQQTJJOJZNKB-FQEVSTJZSA-N
XLogP2.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135308904) is (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N2CCc3nn(Cc4ccccc4)cc3C2=O)COc2ccccc21.
What is the InChIKey of (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JQUQQTJJOJZNKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-25-19-9-5-6-10-21(19)30-15-20(23(25)29)27-12-11-18-17(22(27)28)14-26(24-18)13-16-7-3-2-4-8-16/h2-10,14,20H,11-13,15H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 402.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135308904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).