5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide

C22H22N4O3 — CID 146641052

IUPAC5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)CCc2cc(O)ccc21
InChIInChI=1S/C22H22N4O3/c1-26-20-10-8-17(27)12-15(20)7-9-18(22(26)29)23-21(28)19-13-16(24-25-19)11-14-5-3-2-4-6-14/h2-6,8,10,12-13,18,27H,7,9,11H2,1H3,(H,23,28)(H,24,25)/t18-/m0/s1
InChIKeyXCKUFUONIYFWLJ-SFHVURJKSA-N
MW390.44 g/mol
LogP2.41
Rot. Bonds4

About 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide

5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 146641052) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID146641052
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)CCc2cc(O)ccc21
InChIInChI=1S/C22H22N4O3/c1-26-20-10-8-17(27)12-15(20)7-9-18(22(26)29)23-21(28)19-13-16(24-25-19)11-14-5-3-2-4-6-14/h2-6,8,10,12-13,18,27H,7,9,11H2,1H3,(H,23,28)(H,24,25)/t18-/m0/s1
InChIKeyXCKUFUONIYFWLJ-SFHVURJKSA-N
XLogP2.41
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide (CID 146641052) is 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)CCc2cc(O)ccc21.
What is the InChIKey of 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is XCKUFUONIYFWLJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26-20-10-8-17(27)12-15(20)7-9-18(22(26)29)23-21(28)19-13-16(24-25-19)11-14-5-3-2-4-6-14/h2-6,8,10,12-13,18,27H,7,9,11H2,1H3,(H,23,28)(H,24,25)/t18-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 146641052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).