(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

C23H22ClN5O3 — CID 159159650

IUPAC(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
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1N1CCc2c(nn(Cc3ccccc3)c2Cl)C1=O
InChIInChI=1S/C23H22ClN5O3/c1-14-19(23(31)27(2)21-17(32-14)9-6-11-25-21)28-12-10-16-18(22(28)30)26-29(20(16)24)13-15-7-4-3-5-8-15/h3-9,11,14,19H,10,12-13H2,1-2H3/t14-,19+/m1/s1
InChIKeyUIIHHPHUPMMECJ-KUHUBIRLSA-N
MW451.91 g/mol
LogP2.79
Rot. Bonds3

About (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

(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 (PubChem CID 159159650) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159159650
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name(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
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1N1CCc2c(nn(Cc3ccccc3)c2Cl)C1=O
InChIInChI=1S/C23H22ClN5O3/c1-14-19(23(31)27(2)21-17(32-14)9-6-11-25-21)28-12-10-16-18(22(28)30)26-29(20(16)24)13-15-7-4-3-5-8-15/h3-9,11,14,19H,10,12-13H2,1-2H3/t14-,19+/m1/s1
InChIKeyUIIHHPHUPMMECJ-KUHUBIRLSA-N
XLogP2.79
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1N1CCc2c(nn(Cc3ccccc3)c2Cl)C1=O.
What is the InChIKey of (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?
The InChIKey is UIIHHPHUPMMECJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-14-19(23(31)27(2)21-17(32-14)9-6-11-25-21)28-12-10-16-18(22(28)30)26-29(20(16)24)13-15-7-4-3-5-8-15/h3-9,11,14,19H,10,12-13H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.91 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159159650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).