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

C16H22F2N2O2 — CID 97256874

IUPAC(5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@@H]1CCOCCN1C(=O)NC[C@H](C)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)/t11-,12+/m0/s1
InChIKeyQKHPNQVIIGKZKN-NWDGAFQWSA-N
MW312.36 g/mol
LogP2.89
Rot. Bonds3

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

(5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 97256874) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide
PubChem CID97256874
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@@H]1CCOCCN1C(=O)NC[C@H](C)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)/t11-,12+/m0/s1
InChIKeyQKHPNQVIIGKZKN-NWDGAFQWSA-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

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

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Related Compounds

(5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide
CID 97128552
1-(3,4-difluorophenyl)-2-[1-(oxan-4-yl)ethylamino]ethanol
CID 103776795
2-methyl-N-(2-methylpropyl)azetidine-1-carboxamide
CID 130775761
2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide
CID 136543557
5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide
CID 84596201
(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone
CID 86792010
ethyl 1-[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500120
N-(5-chloro-2-pyridinyl)-5-methyl-1,4-oxazepane-4-carboxamide
CID 146125492
(2S)-2-(3,4-difluorophenoxy)-N-(3-morpholin-4-yl-3-oxopropyl)propanamide
CID 94815844
N-[1-(3,4-difluorophenyl)ethyl]-1-morpholin-4-ylpropan-2-amine
CID 43675786
(3,4-difluorophenyl)-(3-methylmorpholin-4-yl)methanone
CID 110292238
3,4-difluoro-N-(2-methyl-3-morpholin-4-ylpropyl)benzamide
CID 110445678

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide (CID 97256874) is (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide is C[C@@H]1CCOCCN1C(=O)NC[C@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is QKHPNQVIIGKZKN-NWDGAFQWSA-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)/t11-,12+/m0/s1.
What are the key properties of (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide?
(5R)-N-[(2R)-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 (5R)-N-[(2R)-2-(3,4-difluorophenyl)propyl]-5-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97256874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).