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

C23H22ClN5O2 — CID 135309051

IUPAC7-(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
SMILESCN1C(=O)C(N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)CCc2cccnc21
InChIInChI=1S/C23H22ClN5O2/c1-27-21-16(8-5-12-25-21)9-10-18(22(27)30)28-13-11-17-19(23(28)31)26-29(20(17)24)14-15-6-3-2-4-7-15/h2-8,12,18H,9-11,13-14H2,1H3
InChIKeyATEXHFYMOMBVFE-UHFFFAOYSA-N
MW435.92 g/mol
LogP2.96
Rot. Bonds3

About 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

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 (PubChem CID 135309051) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID135309051
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name7-(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
SMILESCN1C(=O)C(N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)CCc2cccnc21
InChIInChI=1S/C23H22ClN5O2/c1-27-21-16(8-5-12-25-21)9-10-18(22(27)30)28-13-11-17-19(23(28)31)26-29(20(17)24)14-15-6-3-2-4-7-15/h2-8,12,18H,9-11,13-14H2,1H3
InChIKeyATEXHFYMOMBVFE-UHFFFAOYSA-N
XLogP2.96
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)CCc2cccnc21.
What is the InChIKey of 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?
The InChIKey is ATEXHFYMOMBVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-27-21-16(8-5-12-25-21)9-10-18(22(27)30)28-13-11-17-19(23(28)31)26-29(20(17)24)14-15-6-3-2-4-7-15/h2-8,12,18H,9-11,13-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 435.92 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 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 is sourced from PubChem (CID 135309051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).