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

C15H13BrN2O3 — CID 103751947

IUPAC2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccnc(Br)c1
InChIInChI=1S/C15H13BrN2O3/c16-14-8-10(4-5-17-14)15(19)18-11-2-3-12-13(9-11)21-7-1-6-20-12/h2-5,8-9H,1,6-7H2,(H,18,19)
InChIKeyVJEJVMSWMLVQNO-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.26
Rot. Bonds2

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

2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide (PubChem CID 103751947) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide
PubChem CID103751947
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccnc(Br)c1
InChIInChI=1S/C15H13BrN2O3/c16-14-8-10(4-5-17-14)15(19)18-11-2-3-12-13(9-11)21-7-1-6-20-12/h2-5,8-9H,1,6-7H2,(H,18,19)
InChIKeyVJEJVMSWMLVQNO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 103751678
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 103752062
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091385
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 109090787
3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 61095483
6-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 62151460
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylpyridine-3-carboxamide
CID 18154829
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
CID 63972545
2-(3,4-difluoroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 109178842
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide (CID 103751947) is 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide?
The InChIKey is VJEJVMSWMLVQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-14-8-10(4-5-17-14)15(19)18-11-2-3-12-13(9-11)21-7-1-6-20-12/h2-5,8-9H,1,6-7H2,(H,18,19).
What are the key properties of 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide?
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-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 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide is sourced from PubChem (CID 103751947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).