2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C18H22FN3O2 — CID 95164553

IUPAC2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESC#CCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-2-11-22(12-14-6-8-15(19)9-7-14)13-17(23)21-16-5-3-4-10-20-18(16)24/h1,6-9,16H,3-5,10-13H2,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeySAKPXXBCVCCJCU-INIZCTEOSA-N
MW331.39 g/mol
LogP1.05
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 95164553) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID95164553
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESC#CCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-2-11-22(12-14-6-8-15(19)9-7-14)13-17(23)21-16-5-3-4-10-20-18(16)24/h1,6-9,16H,3-5,10-13H2,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeySAKPXXBCVCCJCU-INIZCTEOSA-N
XLogP1.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl-prop-2-ynylamino]acetamide
CID 86860847
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94084776
2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94083760
N-(1-cyanocyclopentyl)-2-[(4-fluorophenyl)methyl-prop-2-ynylamino]acetamide
CID 51097262
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94081838
2-(N-benzylanilino)-N-(2-oxopiperidin-3-yl)acetamide
CID 75390361
1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide
CID 47031035
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 102851110
2-[methyl(methylsulfonyl)amino]-N-(2-oxoazepan-3-yl)acetamide
CID 51079705

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 95164553) is 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is C#CCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is SAKPXXBCVCCJCU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-11-22(12-14-6-8-15(19)9-7-14)13-17(23)21-16-5-3-4-10-20-18(16)24/h1,6-9,16H,3-5,10-13H2,(H,20,24)(H,21,23)/t16-/m0/s1.
What are the key properties of 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 331.39 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 95164553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).