N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C13H15F2NO4 — CID 103770457

IUPACN-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCC(O)C(F)F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15F2NO4/c14-12(15)9(17)7-16-13(18)8-2-3-10-11(6-8)20-5-1-4-19-10/h2-3,6,9,12,17H,1,4-5,7H2,(H,16,18)
InChIKeyBZSKPKPHDQRABQ-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.20
Rot. Bonds4

About N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 103770457) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID103770457
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCC(O)C(F)F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15F2NO4/c14-12(15)9(17)7-16-13(18)8-2-3-10-11(6-8)20-5-1-4-19-10/h2-3,6,9,12,17H,1,4-5,7H2,(H,16,18)
InChIKeyBZSKPKPHDQRABQ-UHFFFAOYSA-N
XLogP1.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
CID 66165831
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
CID 103957842
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 119526705
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313445
3-chloro-N-(3,3-difluoro-2-hydroxypropyl)-4-iodobenzamide
CID 103770165
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 34669940
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 120943158
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 103770457) is N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NCC(O)C(F)F)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is BZSKPKPHDQRABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c14-12(15)9(17)7-16-13(18)8-2-3-10-11(6-8)20-5-1-4-19-10/h2-3,6,9,12,17H,1,4-5,7H2,(H,16,18).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 287.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 103770457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).