[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone

C16H22F2N4O — CID 146153493

IUPAC[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone
SMILESO=C([C@@H]1CC1(F)F)N1CCCCC(Cn2cc(C3CC3)nn2)C1
InChIInChI=1S/C16H22F2N4O/c17-16(18)7-13(16)15(23)21-6-2-1-3-11(8-21)9-22-10-14(19-20-22)12-4-5-12/h10-13H,1-9H2/t11?,13-/m0/s1
InChIKeyVHZBDGNPHFFAFH-YUZLPWPTSA-N
MW324.38 g/mol
LogP2.44
Rot. Bonds4

About [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone

[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone (PubChem CID 146153493) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone.

Molecular Properties

Compound Name[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone
PubChem CID146153493
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone
SMILESO=C([C@@H]1CC1(F)F)N1CCCCC(Cn2cc(C3CC3)nn2)C1
InChIInChI=1S/C16H22F2N4O/c17-16(18)7-13(16)15(23)21-6-2-1-3-11(8-21)9-22-10-14(19-20-22)12-4-5-12/h10-13H,1-9H2/t11?,13-/m0/s1
InChIKeyVHZBDGNPHFFAFH-YUZLPWPTSA-N
XLogP2.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone with MolForge

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Related Compounds

(3R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 31017640
N-cycloheptyl-4-[(4-cyclopropyltriazol-1-yl)methyl]piperidine-1-carboxamide
CID 46999186
[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
CID 95047345
[3-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 46999489
1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone
CID 97076394
[(3R)-3-aminopiperidin-1-yl]-(2,2-difluorocyclopropyl)methanone;hydrochloride
CID 165368966
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
[3-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 46986931
2-cyclopentyl-1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121021120
3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887073
1-[[1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
CID 45179659
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817

Frequently Asked Questions

What is the IUPAC name of [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone?
The IUPAC name of [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone (CID 146153493) is [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone.
What is the SMILES notation for [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone?
The canonical SMILES for [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone is O=C([C@@H]1CC1(F)F)N1CCCCC(Cn2cc(C3CC3)nn2)C1.
What is the InChIKey of [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone?
The InChIKey is VHZBDGNPHFFAFH-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H22F2N4O/c17-16(18)7-13(16)15(23)21-6-2-1-3-11(8-21)9-22-10-14(19-20-22)12-4-5-12/h10-13H,1-9H2/t11?,13-/m0/s1.
What are the key properties of [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone?
[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone has a molecular weight of 324.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone is sourced from PubChem (CID 146153493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).