N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide

C17H15F3N2O2 — CID 69222512

IUPACN-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)N1CCCOc2cc(F)ccc21
InChIInChI=1S/C17H15F3N2O2/c18-12-3-5-15-16(9-12)24-7-1-6-22(15)17(23)21-10-11-2-4-13(19)14(20)8-11/h2-5,8-9H,1,6-7,10H2,(H,21,23)
InChIKeyRCQUMIMSHOGRCJ-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.60
Rot. Bonds2

About N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide

N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide (PubChem CID 69222512) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
PubChem CID69222512
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC NameN-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)N1CCCOc2cc(F)ccc21
InChIInChI=1S/C17H15F3N2O2/c18-12-3-5-15-16(9-12)24-7-1-6-22(15)17(23)21-10-11-2-4-13(19)14(20)8-11/h2-5,8-9H,1,6-7,10H2,(H,21,23)
InChIKeyRCQUMIMSHOGRCJ-UHFFFAOYSA-N
XLogP3.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922690
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N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
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N-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-2-phenylacetamide
CID 56792455
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone
CID 96500959
4-(2,4-difluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)piperazine-1-carboxamide
CID 146081779
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4-cyano-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperidine-1-carboxamide
CID 48958028
1-amino-N-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 65465374
N-(3,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide (CID 69222512) is N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide is O=C(NCc1ccc(F)c(F)c1)N1CCCOc2cc(F)ccc21.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide?
The InChIKey is RCQUMIMSHOGRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c18-12-3-5-15-16(9-12)24-7-1-6-22(15)17(23)21-10-11-2-4-13(19)14(20)8-11/h2-5,8-9H,1,6-7,10H2,(H,21,23).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide?
N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide has a molecular weight of 336.31 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-8-fluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69222512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).