(7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C22H28N4O3 — CID 126454031

IUPAC(7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccccc1CN(C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O)C1CCCCC1
InChIInChI=1S/C22H28N4O3/c1-15-7-5-6-8-16(15)13-25(17-9-3-2-4-10-17)22(29)19-11-20-21(28)23-12-18(27)14-26(20)24-19/h5-8,11,17-18,27H,2-4,9-10,12-14H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyTXBJIUYTBJOCNM-SFHVURJKSA-N
MW396.49 g/mol
LogP2.27
Rot. Bonds4

About (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

(7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 126454031) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name(7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID126454031
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccccc1CN(C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O)C1CCCCC1
InChIInChI=1S/C22H28N4O3/c1-15-7-5-6-8-16(15)13-25(17-9-3-2-4-10-17)22(29)19-11-20-21(28)23-12-18(27)14-26(20)24-19/h5-8,11,17-18,27H,2-4,9-10,12-14H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyTXBJIUYTBJOCNM-SFHVURJKSA-N
XLogP2.27
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

N-ethyl-7-hydroxy-4-oxo-N-(3-phenylpropyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 91838187
(7R)-7-hydroxy-N-[(5-methyl-1H-imidazol-2-yl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 126454357
N-cyclopentyl-3-(2-methyl-6-oxo-1-pyridinyl)-N-[(2-methylphenyl)methyl]propanamide
CID 74250271
N-cyclopentyl-N-[(2-methylphenyl)methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131944371
N-[2-[acetyl(cyclohexyl)amino]ethyl]-2-(2-methylphenyl)acetamide
CID 113052961
N-[(2-aminophenyl)methyl]-N-cyclopropyl-6-methylpyridine-2-carboxamide
CID 43460892
N-cyclohexyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 769064
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CID 3215123
N-cyclopentyl-1-ethyl-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 77091779
N-cyclopropyl-N-[(2-methylphenyl)methyl]-6-methylsulfonylpyridine-3-carboxamide
CID 138027662
N-cyclohexyl-2-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835592
N-cyclopentyl-N-(furan-2-ylmethyl)-5-methyl-1-phenylpyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 126454031) is (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccccc1CN(C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O)C1CCCCC1.
What is the InChIKey of (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is TXBJIUYTBJOCNM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-7-5-6-8-16(15)13-25(17-9-3-2-4-10-17)22(29)19-11-20-21(28)23-12-18(27)14-26(20)24-19/h5-8,11,17-18,27H,2-4,9-10,12-14H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
(7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 126454031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).