(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

C22H19ClN4O3 — CID 135309128

IUPAC(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
SMILESCN1C(=O)[C@@H](N2Cc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccccc21
InChIInChI=1S/C22H19ClN4O3/c1-25-16-9-5-6-10-18(16)30-13-17(21(25)28)26-12-15-19(22(26)29)24-27(20(15)23)11-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyOWMUCRWATIMSJI-KRWDZBQOSA-N
MW422.87 g/mol
LogP2.96
Rot. Bonds3

About (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

(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 (PubChem CID 135309128) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135309128
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name(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
SMILESCN1C(=O)[C@@H](N2Cc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccccc21
InChIInChI=1S/C22H19ClN4O3/c1-25-16-9-5-6-10-18(16)30-13-17(21(25)28)26-12-15-19(22(26)29)24-27(20(15)23)11-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyOWMUCRWATIMSJI-KRWDZBQOSA-N
XLogP2.96
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 162696658
(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-(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
(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
(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
(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-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
(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
(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
CID 176628796
7-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
CID 135309051
(2R,3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 159159650

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@H](N2Cc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccccc21.
What is the InChIKey of (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?
The InChIKey is OWMUCRWATIMSJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-25-16-9-5-6-10-18(16)30-13-17(21(25)28)26-12-15-19(22(26)29)24-27(20(15)23)11-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.87 g/mol, XLogP of 2.96, 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-3-chloro-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135309128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).