N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide

C16H22F2N2O2 — CID 84595701

IUPACN-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide
SMILESCC(CNC(=O)N1CCOCCC1C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H22F2N2O2/c1-11(13-3-4-14(17)15(18)9-13)10-19-16(21)20-6-8-22-7-5-12(20)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,21)
InChIKeyQKHPNQVIIGKZKN-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.89
Rot. Bonds3

About N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide

N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 84595701) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide
PubChem CID84595701
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC NameN-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide
SMILESCC(CNC(=O)N1CCOCCC1C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H22F2N2O2/c1-11(13-3-4-14(17)15(18)9-13)10-19-16(21)20-6-8-22-7-5-12(20)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,21)
InChIKeyQKHPNQVIIGKZKN-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 831447
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1-[2-(4-Fluoro-2-methylphenyl)ethyl]-3-(2-morpholin-4-ylpropyl)urea
CID 71856970
3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)azetidine-1-carboxamide
CID 72104279
3-Cyclopropyl-1-(oxolan-3-yl)-1-(2-phenylethyl)urea
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N-(2-phenylbutyl)-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide
CID 84600364
N-[2-(3-methylphenyl)propyl]-3,8-dioxa-11-azaspiro[5.6]dodecane-11-carboxamide
CID 84600450
(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97403371
N-2-methoxyethyl-(R)-3-(p-fluorophenyl)-1-azepanecarboxamide
CID 99873301
N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53013098
N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013099
N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53013102

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide (CID 84595701) is N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide is CC(CNC(=O)N1CCOCCC1C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is QKHPNQVIIGKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-11(13-3-4-14(17)15(18)9-13)10-19-16(21)20-6-8-22-7-5-12(20)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide?
N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide has a molecular weight of 312.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 84595701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).