N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide

C15H13FN2O3 — CID 63972545

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(F)nc1
InChIInChI=1S/C15H13FN2O3/c16-14-5-2-10(9-17-14)15(19)18-11-3-4-12-13(8-11)21-7-1-6-20-12/h2-5,8-9H,1,6-7H2,(H,18,19)
InChIKeyVCKZADJDTNUTRK-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.63
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide (PubChem CID 63972545) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
PubChem CID63972545
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(F)nc1
InChIInChI=1S/C15H13FN2O3/c16-14-5-2-10(9-17-14)15(19)18-11-3-4-12-13(8-11)21-7-1-6-20-12/h2-5,8-9H,1,6-7H2,(H,18,19)
InChIKeyVCKZADJDTNUTRK-UHFFFAOYSA-N
XLogP2.63
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.63
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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylpyridine-3-carboxamide
CID 18154829
6-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 62151460
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-fluoroanilino)pyridine-3-carboxamide
CID 109163283
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109164809
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide
CID 103751947
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801
N-(3-chloro-4-fluorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163738
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 46563844
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
CID 42151409

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide (CID 63972545) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(F)nc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide?
The InChIKey is VCKZADJDTNUTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-14-5-2-10(9-17-14)15(19)18-11-3-4-12-13(8-11)21-7-1-6-20-12/h2-5,8-9H,1,6-7H2,(H,18,19).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide has a molecular weight of 288.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 63972545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).