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

C21H24N4O3 — CID 135308888

IUPAC(3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3cn(CC4CCC4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C21H24N4O3/c1-23-16-7-2-3-8-18(16)28-13-17(20(23)26)25-10-9-15-12-24(11-14-5-4-6-14)22-19(15)21(25)27/h2-3,7-8,12,14,17H,4-6,9-11,13H2,1H3/t17-/m0/s1
InChIKeyGOBCVJFMAJZWSO-KRWDZBQOSA-N
MW380.45 g/mol
LogP2.11
Rot. Bonds3

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

(3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135308888) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135308888
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3cn(CC4CCC4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C21H24N4O3/c1-23-16-7-2-3-8-18(16)28-13-17(20(23)26)25-10-9-15-12-24(11-14-5-4-6-14)22-19(15)21(25)27/h2-3,7-8,12,14,17H,4-6,9-11,13H2,1H3/t17-/m0/s1
InChIKeyGOBCVJFMAJZWSO-KRWDZBQOSA-N
XLogP2.11
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135308888) is (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N2CCc3cn(CC4CCC4)nc3C2=O)COc2ccccc21.
What is the InChIKey of (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is GOBCVJFMAJZWSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-23-16-7-2-3-8-18(16)28-13-17(20(23)26)25-10-9-15-12-24(11-14-5-4-6-14)22-19(15)21(25)27/h2-3,7-8,12,14,17H,4-6,9-11,13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 380.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(cyclobutylmethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135308888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).