4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride

C15H18ClF3N2O2 — CID 120955480

IUPAC4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCOc2cc(F)ccc21)C1CC(F)(F)CN1
InChIInChI=1S/C15H17F3N2O2.ClH/c16-9-3-4-10-11(2-1-5-22-13(10)6-9)20-14(21)12-7-15(17,18)8-19-12;/h3-4,6,11-12,19H,1-2,5,7-8H2,(H,20,21);1H
InChIKeyULOMOJVIIJJSJC-UHFFFAOYSA-N
MW350.77 g/mol
LogP2.57
Rot. Bonds2

About 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride

4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120955480) has the molecular formula C15H18ClF3N2O2 and a molecular weight of 350.77 g/mol. Its IUPAC name is 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID120955480
Molecular FormulaC15H18ClF3N2O2
Molecular Weight350.77 g/mol
Exact Mass350.10
IUPAC Name4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCOc2cc(F)ccc21)C1CC(F)(F)CN1
InChIInChI=1S/C15H17F3N2O2.ClH/c16-9-3-4-10-11(2-1-5-22-13(10)6-9)20-14(21)12-7-15(17,18)8-19-12;/h3-4,6,11-12,19H,1-2,5,7-8H2,(H,20,21);1H
InChIKeyULOMOJVIIJJSJC-UHFFFAOYSA-N
XLogP2.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
CID 97259669
4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 122138652
N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide
CID 138999721
(2S)-N-cyclobutyl-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
CID 155295075
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
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
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
5-fluoro-N-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxamide
CID 175864088
1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
CID 124616390
2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid
CID 120822748

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 120955480) is 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NC1CCCOc2cc(F)ccc21)C1CC(F)(F)CN1.
What is the InChIKey of 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is ULOMOJVIIJJSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2.ClH/c16-9-3-4-10-11(2-1-5-22-13(10)6-9)20-14(21)12-7-15(17,18)8-19-12;/h3-4,6,11-12,19H,1-2,5,7-8H2,(H,20,21);1H.
What are the key properties of 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride?
4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 350.77 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120955480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).