(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide

C25H24ClN5O4 — CID 135308861

IUPAC(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C
InChIInChI=1S/C25H24ClN5O4/c1-27-23(32)16-8-9-18-20(12-16)35-14-19(24(33)29(18)2)30-11-10-17-21(25(30)34)28-31(22(17)26)13-15-6-4-3-5-7-15/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,27,32)/t19-/m0/s1
InChIKeyCQFIBJVJOHYUIF-IBGZPJMESA-N
MW493.95 g/mol
LogP2.37
Rot. Bonds4

About (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide

(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide (PubChem CID 135308861) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
PubChem CID135308861
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C
InChIInChI=1S/C25H24ClN5O4/c1-27-23(32)16-8-9-18-20(12-16)35-14-19(24(33)29(18)2)30-11-10-17-21(25(30)34)28-31(22(17)26)13-15-6-4-3-5-7-15/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,27,32)/t19-/m0/s1
InChIKeyCQFIBJVJOHYUIF-IBGZPJMESA-N
XLogP2.37
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide 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)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide (CID 135308861) is (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide is CNC(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C.
What is the InChIKey of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The InChIKey is CQFIBJVJOHYUIF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-27-23(32)16-8-9-18-20(12-16)35-14-19(24(33)29(18)2)30-11-10-17-21(25(30)34)28-31(22(17)26)13-15-6-4-3-5-7-15/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,27,32)/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)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide has a molecular weight of 493.95 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 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)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide is sourced from PubChem (CID 135308861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).