2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C16H21ClFN3O2 — CID 94081838

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H21ClFN3O2/c1-21(9-11-12(17)5-4-6-13(11)18)10-15(22)20-14-7-2-3-8-19-16(14)23/h4-6,14H,2-3,7-10H2,1H3,(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeyCTVGYFYBMBFFJO-AWEZNQCLSA-N
MW341.81 g/mol
LogP1.70
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 94081838) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID94081838
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H21ClFN3O2/c1-21(9-11-12(17)5-4-6-13(11)18)10-15(22)20-14-7-2-3-8-19-16(14)23/h4-6,14H,2-3,7-10H2,1H3,(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeyCTVGYFYBMBFFJO-AWEZNQCLSA-N
XLogP1.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94084776
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8709179
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98620369
2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94083760
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 2699425
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 9197045
2-[(2-fluorophenyl)methylsulfonyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 51946918
2-[(2-fluorophenyl)methylsulfonyl]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 51946917
2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 95047272
2-(2-chloro-6-fluorophenyl)-N-cyclohexylacetamide
CID 974091
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367483

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 94081838) is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is CN(CC(=O)N[C@H]1CCCCNC1=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is CTVGYFYBMBFFJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c1-21(9-11-12(17)5-4-6-13(11)18)10-15(22)20-14-7-2-3-8-19-16(14)23/h4-6,14H,2-3,7-10H2,1H3,(H,19,23)(H,20,22)/t14-/m0/s1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 341.81 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 94081838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).