3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one

C18H19F2N3O3 — CID 53338030

IUPAC3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one
SMILESCOc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O3/c1-26-16-11-15(24)17(18(25)22-8-4-2-3-5-9-22)21-23(16)12-6-7-13(19)14(20)10-12/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyMRSGYRTZNMOPIF-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.54
Rot. Bonds3

About 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one

3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one (PubChem CID 53338030) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one
PubChem CID53338030
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one
SMILESCOc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O3/c1-26-16-11-15(24)17(18(25)22-8-4-2-3-5-9-22)21-23(16)12-6-7-13(19)14(20)10-12/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyMRSGYRTZNMOPIF-UHFFFAOYSA-N
XLogP2.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one?
The IUPAC name of 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one (CID 53338030) is 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one is COc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one?
The InChIKey is MRSGYRTZNMOPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c1-26-16-11-15(24)17(18(25)22-8-4-2-3-5-9-22)21-23(16)12-6-7-13(19)14(20)10-12/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one?
3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one has a molecular weight of 363.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-1-(3,4-difluorophenyl)-6-methoxypyridazin-4-one is sourced from PubChem (CID 53338030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).