2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide

C24H22ClN5O4 — CID 155289331

IUPAC2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2cc(Cl)ccc21
InChIInChI=1S/C24H22ClN5O4/c1-28-17-8-7-15(25)11-19(17)34-13-18(23(28)32)29-10-9-16-20(24(29)33)27-30(21(16)22(26)31)12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H2,26,31)/t18-/m0/s1
InChIKeyKIBQDIDFPAQGOU-SFHVURJKSA-N
MW479.92 g/mol
LogP2.11
Rot. Bonds4

About 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide

2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 155289331) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID155289331
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Name2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2cc(Cl)ccc21
InChIInChI=1S/C24H22ClN5O4/c1-28-17-8-7-15(25)11-19(17)34-13-18(23(28)32)29-10-9-16-20(24(29)33)27-30(21(16)22(26)31)12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H2,26,31)/t18-/m0/s1
InChIKeyKIBQDIDFPAQGOU-SFHVURJKSA-N
XLogP2.11
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide (CID 155289331) is 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide is CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2cc(Cl)ccc21.
What is the InChIKey of 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is KIBQDIDFPAQGOU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-28-17-8-7-15(25)11-19(17)34-13-18(23(28)32)29-10-9-16-20(24(29)33)27-30(21(16)22(26)31)12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H2,26,31)/t18-/m0/s1.
What are the key properties of 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide?
2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 479.92 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 155289331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).