(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide

C17H23FN2O2 — CID 120641361

IUPAC(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NC2CCCOc3cc(F)ccc32)CCN1
InChIInChI=1S/C17H23FN2O2/c1-11-9-12(6-7-19-11)17(21)20-15-3-2-8-22-16-10-13(18)4-5-14(15)16/h4-5,10-12,15,19H,2-3,6-9H2,1H3,(H,20,21)/t11-,12-,15?/m0/s1
InChIKeyYGYIPRJJMXEADJ-GYZKLXCISA-N
MW306.38 g/mol
LogP2.54
Rot. Bonds2

About (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide

(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide (PubChem CID 120641361) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
PubChem CID120641361
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NC2CCCOc3cc(F)ccc32)CCN1
InChIInChI=1S/C17H23FN2O2/c1-11-9-12(6-7-19-11)17(21)20-15-3-2-8-22-16-10-13(18)4-5-14(15)16/h4-5,10-12,15,19H,2-3,6-9H2,1H3,(H,20,21)/t11-,12-,15?/m0/s1
InChIKeyYGYIPRJJMXEADJ-GYZKLXCISA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide with MolForge

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Related Compounds

4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 120955480
(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
CID 97259669
(2S,4S)-N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpiperidine-4-carboxamide
CID 120625253
4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 122138652
2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009201
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 94486404
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpiperidine-4-carboxamide
CID 106738548
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120639573
1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 97338167
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide (CID 120641361) is (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NC2CCCOc3cc(F)ccc32)CCN1.
What is the InChIKey of (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide?
The InChIKey is YGYIPRJJMXEADJ-GYZKLXCISA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-11-9-12(6-7-19-11)17(21)20-15-3-2-8-22-16-10-13(18)4-5-14(15)16/h4-5,10-12,15,19H,2-3,6-9H2,1H3,(H,20,21)/t11-,12-,15?/m0/s1.
What are the key properties of (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide has a molecular weight of 306.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120641361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).