N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide

C15H19BrN2O3 — CID 64561845

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)C1CCCCCN1
InChIInChI=1S/C15H19BrN2O3/c16-10-8-13-14(21-7-6-20-13)9-12(10)18-15(19)11-4-2-1-3-5-17-11/h8-9,11,17H,1-7H2,(H,18,19)
InChIKeyVFTWOVVPXHRBGC-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.69
Rot. Bonds2

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide (PubChem CID 64561845) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide
PubChem CID64561845
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)C1CCCCCN1
InChIInChI=1S/C15H19BrN2O3/c16-10-8-13-14(21-7-6-20-13)9-12(10)18-15(19)11-4-2-1-3-5-17-11/h8-9,11,17H,1-7H2,(H,18,19)
InChIKeyVFTWOVVPXHRBGC-UHFFFAOYSA-N
XLogP2.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide;hydrochloride
CID 119669203
(2R)-N-(2-bromo-4-chlorophenyl)piperidine-2-carboxamide
CID 104914354
(2S)-N-(2-bromo-5-methylphenyl)piperidine-2-carboxamide
CID 104914544
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119297698
N-(2-bromophenyl)piperidine-2-carboxamide
CID 18071832
(2S)-N-(2-bromo-4-methylphenyl)pyrrolidine-2-carboxamide
CID 22691461
(2R)-N-(2-bromo-5-fluorophenyl)pyrrolidine-2-carboxamide
CID 103794703
(2S)-N-(2-bromo-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 28939511
(2S)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119668954
(2R)-N-[5-bromo-2-(dimethylamino)phenyl]piperidine-2-carboxamide
CID 93268970
4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913876

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide (CID 64561845) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide is O=C(Nc1cc2c(cc1Br)OCCO2)C1CCCCCN1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide?
The InChIKey is VFTWOVVPXHRBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-10-8-13-14(21-7-6-20-13)9-12(10)18-15(19)11-4-2-1-3-5-17-11/h8-9,11,17H,1-7H2,(H,18,19).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide has a molecular weight of 355.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide is sourced from PubChem (CID 64561845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).