(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

C25H22ClN5O3S — CID 166124363

IUPAC(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
SMILESCc1nc2cc3c(cc2s1)OC[C@H](N1CCc2c(nn(Cc4ccccc4)c2Cl)C1=O)C(=O)N3C
InChIInChI=1S/C25H22ClN5O3S/c1-14-27-17-10-18-20(11-21(17)35-14)34-13-19(24(32)29(18)2)30-9-8-16-22(25(30)33)28-31(23(16)26)12-15-6-4-3-5-7-15/h3-7,10-11,19H,8-9,12-13H2,1-2H3/t19-/m0/s1
InChIKeyQUCFGGHXOVMJIX-IBGZPJMESA-N
MW508.00 g/mol
LogP3.93
Rot. Bonds3

About (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

(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 (PubChem CID 166124363) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166124363
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC Name(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
SMILESCc1nc2cc3c(cc2s1)OC[C@H](N1CCc2c(nn(Cc4ccccc4)c2Cl)C1=O)C(=O)N3C
InChIInChI=1S/C25H22ClN5O3S/c1-14-27-17-10-18-20(11-21(17)35-14)34-13-19(24(32)29(18)2)30-9-8-16-22(25(30)33)28-31(23(16)26)12-15-6-4-3-5-7-15/h3-7,10-11,19H,8-9,12-13H2,1-2H3/t19-/m0/s1
InChIKeyQUCFGGHXOVMJIX-IBGZPJMESA-N
XLogP3.93
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2cc3c(cc2s1)OC[C@H](N1CCc2c(nn(Cc4ccccc4)c2Cl)C1=O)C(=O)N3C.
What is the InChIKey of (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?
The InChIKey is QUCFGGHXOVMJIX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c1-14-27-17-10-18-20(11-21(17)35-14)34-13-19(24(32)29(18)2)30-9-8-16-22(25(30)33)28-31(23(16)26)12-15-6-4-3-5-7-15/h3-7,10-11,19H,8-9,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.00 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166124363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).