N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide

C22H30N4O2 — CID 72861549

IUPACN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C22H30N4O2/c27-22(17-28-21-10-5-2-6-11-21)23-15-18-14-20-16-25(12-7-13-26(20)24-18)19-8-3-1-4-9-19/h2,5-6,10-11,14,19H,1,3-4,7-9,12-13,15-17H2,(H,23,27)
InChIKeyMICGQRDZVXAVDL-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.12
Rot. Bonds6

About N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide

N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide (PubChem CID 72861549) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide
PubChem CID72861549
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C22H30N4O2/c27-22(17-28-21-10-5-2-6-11-21)23-15-18-14-20-16-25(12-7-13-26(20)24-18)19-8-3-1-4-9-19/h2,5-6,10-11,14,19H,1,3-4,7-9,12-13,15-17H2,(H,23,27)
InChIKeyMICGQRDZVXAVDL-UHFFFAOYSA-N
XLogP3.12
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzamide
CID 70785676
3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride
CID 154895873
N,N-dimethyl-2-[[(2-phenoxyacetyl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70759731
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-hydroxypyridine-2-carboxamide
CID 86283274
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylbenzamide
CID 70742620
N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-pyridin-3-ylpropanamide
CID 70760472
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 70739202
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
CID 72881408
3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
CID 133123817
N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(tetrazol-1-yl)acetamide
CID 72908965
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 72925184
2-methoxy-N-[[5-[(3R)-1-phenylpyrrolidin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 126440471

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide?
The IUPAC name of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide (CID 72861549) is N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.
What is the InChIKey of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide?
The InChIKey is MICGQRDZVXAVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c27-22(17-28-21-10-5-2-6-11-21)23-15-18-14-20-16-25(12-7-13-26(20)24-18)19-8-3-1-4-9-19/h2,5-6,10-11,14,19H,1,3-4,7-9,12-13,15-17H2,(H,23,27).
What are the key properties of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide?
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide has a molecular weight of 382.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide is sourced from PubChem (CID 72861549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).