2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

C23H23ClN4O2 — CID 135370005

IUPAC2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCN1C[C@H](N2CCc3cn(Cc4cccc(Cl)c4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C23H23ClN4O2/c1-26-14-19(15-30-21-8-3-2-7-20(21)26)28-10-9-17-13-27(25-22(17)23(28)29)12-16-5-4-6-18(24)11-16/h2-8,11,13,19H,9-10,12,14-15H2,1H3/t19-/m0/s1
InChIKeyWAHJPQCISFSSSC-IBGZPJMESA-N
MW422.92 g/mol
LogP3.48
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (PubChem CID 135370005) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
PubChem CID135370005
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCN1C[C@H](N2CCc3cn(Cc4cccc(Cl)c4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C23H23ClN4O2/c1-26-14-19(15-30-21-8-3-2-7-20(21)26)28-10-9-17-13-27(25-22(17)23(28)29)12-16-5-4-6-18(24)11-16/h2-8,11,13,19H,9-10,12,14-15H2,1H3/t19-/m0/s1
InChIKeyWAHJPQCISFSSSC-IBGZPJMESA-N
XLogP3.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (CID 135370005) is 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is CN1C[C@H](N2CCc3cn(Cc4cccc(Cl)c4)nc3C2=O)COc2ccccc21.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The InChIKey is WAHJPQCISFSSSC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-26-14-19(15-30-21-8-3-2-7-20(21)26)28-10-9-17-13-27(25-22(17)23(28)29)12-16-5-4-6-18(24)11-16/h2-8,11,13,19H,9-10,12,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one has a molecular weight of 422.92 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 135370005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).