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

C24H23N5O4 — CID 135308924

IUPAC2-benzyl-6-[(3S)-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)COc2ccccc21
InChIInChI=1S/C24H23N5O4/c1-27-17-9-5-6-10-19(17)33-14-18(23(27)31)28-12-11-16-20(24(28)32)26-29(21(16)22(25)30)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H2,25,30)/t18-/m0/s1
InChIKeyBQVUKXJJUHJSNB-SFHVURJKSA-N
MW445.48 g/mol
LogP1.45
Rot. Bonds4

About 2-benzyl-6-[(3S)-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)-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 135308924) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-benzyl-6-[(3S)-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)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID135308924
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name2-benzyl-6-[(3S)-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)COc2ccccc21
InChIInChI=1S/C24H23N5O4/c1-27-17-9-5-6-10-19(17)33-14-18(23(27)31)28-12-11-16-20(24(28)32)26-29(21(16)22(25)30)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H2,25,30)/t18-/m0/s1
InChIKeyBQVUKXJJUHJSNB-SFHVURJKSA-N
XLogP1.45
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[(3S)-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)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide (CID 135308924) is 2-benzyl-6-[(3S)-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)-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)-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)COc2ccccc21.
What is the InChIKey of 2-benzyl-6-[(3S)-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 BQVUKXJJUHJSNB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-27-17-9-5-6-10-19(17)33-14-18(23(27)31)28-12-11-16-20(24(28)32)26-29(21(16)22(25)30)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H2,25,30)/t18-/m0/s1.
What are the key properties of 2-benzyl-6-[(3S)-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)-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 445.48 g/mol, XLogP of 1.45, 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)-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 135308924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).