N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide

C15H14FN3O3 — CID 155945827

IUPACN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC1CCCOc2ccc(F)cc21)c1ccc(=O)[nH]n1
InChIInChI=1S/C15H14FN3O3/c16-9-3-5-13-10(8-9)11(2-1-7-22-13)17-15(21)12-4-6-14(20)19-18-12/h3-6,8,11H,1-2,7H2,(H,17,21)(H,19,20)
InChIKeyLOOGRNRLHVLWGT-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.55
Rot. Bonds2

About N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 155945827) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID155945827
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC1CCCOc2ccc(F)cc21)c1ccc(=O)[nH]n1
InChIInChI=1S/C15H14FN3O3/c16-9-3-5-13-10(8-9)11(2-1-7-22-13)17-15(21)12-4-6-14(20)19-18-12/h3-6,8,11H,1-2,7H2,(H,17,21)(H,19,20)
InChIKeyLOOGRNRLHVLWGT-UHFFFAOYSA-N
XLogP1.55
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide (CID 155945827) is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide is O=C(NC1CCCOc2ccc(F)cc21)c1ccc(=O)[nH]n1.
What is the InChIKey of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is LOOGRNRLHVLWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c16-9-3-5-13-10(8-9)11(2-1-7-22-13)17-15(21)12-4-6-14(20)19-18-12/h3-6,8,11H,1-2,7H2,(H,17,21)(H,19,20).
What are the key properties of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide?
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 303.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 155945827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).