N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide

C15H13BrN2O3 — CID 1236511

IUPACN-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCCO2)c1cccnc1
InChIInChI=1S/C15H13BrN2O3/c16-11-7-13-14(21-6-2-5-20-13)8-12(11)18-15(19)10-3-1-4-17-9-10/h1,3-4,7-9H,2,5-6H2,(H,18,19)
InChIKeyGJGZFECWUHWXNJ-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.26
Rot. Bonds2

About N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide

N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide (PubChem CID 1236511) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide
PubChem CID1236511
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCCO2)c1cccnc1
InChIInChI=1S/C15H13BrN2O3/c16-11-7-13-14(21-6-2-5-20-13)8-12(11)18-15(19)10-3-1-4-17-9-10/h1,3-4,7-9H,2,5-6H2,(H,18,19)
InChIKeyGJGZFECWUHWXNJ-UHFFFAOYSA-N
XLogP3.26
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)nicotinamide
CID 852868
N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]nicotinamide
CID 4075813
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethoxypyridine-3-carboxamide
CID 4877065
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 728102
N-(3-(2-(4-bromophenylamino)-2-oxoethoxy)phenyl)nicotinamide
CID 1132697
N-[4-methoxy-3-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 743159
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxypyridine-3-carboxamide
CID 2116583
(4-Formamidophenyl) 5-bromopyridine-3-carboxylate
CID 2402639
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenoxynicotinamide
CID 2813313
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethoxypyridine-3-carboxamide
CID 8194854
N-(1,3-benzodioxol-5-yl)-5-bromo-3-pyridinecarboxamide
CID 659924
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 675178

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide?
The IUPAC name of N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide (CID 1236511) is N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide is O=C(Nc1cc2c(cc1Br)OCCCO2)c1cccnc1.
What is the InChIKey of N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide?
The InChIKey is GJGZFECWUHWXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-11-7-13-14(21-6-2-5-20-13)8-12(11)18-15(19)10-3-1-4-17-9-10/h1,3-4,7-9H,2,5-6H2,(H,18,19).
What are the key properties of N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide?
N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide has a molecular weight of 349.18 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyridine-3-carboxamide is sourced from PubChem (CID 1236511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).