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

C24H20ClN5O3 — CID 135309066

IUPAC(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile
SMILESCN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccc(C#N)cc21
InChIInChI=1S/C24H20ClN5O3/c1-28-18-11-16(12-26)7-8-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
InChIKeyUPOHEPVQZBGQLL-IBGZPJMESA-N
MW461.91 g/mol
LogP2.88
Rot. Bonds3

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

(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile (PubChem CID 135309066) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile
PubChem CID135309066
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile
SMILESCN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccc(C#N)cc21
InChIInChI=1S/C24H20ClN5O3/c1-28-18-11-16(12-26)7-8-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
InChIKeyUPOHEPVQZBGQLL-IBGZPJMESA-N
XLogP2.88
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile?
The IUPAC name of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile (CID 135309066) is (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile.
What is the SMILES notation for (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile?
The canonical SMILES for (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile is CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccc(C#N)cc21.
What is the InChIKey of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile?
The InChIKey is UPOHEPVQZBGQLL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-28-18-11-16(12-26)7-8-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile?
(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile has a molecular weight of 461.91 g/mol, XLogP of 2.88, 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-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile is sourced from PubChem (CID 135309066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).