2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

C23H25FN4O3 — CID 75465963

IUPAC2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESO=C(Cn1nc2c(cc1=O)CCCCC2)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25FN4O3/c24-17-6-7-18-20(13-17)31-26-23(18)15-8-10-27(11-9-15)22(30)14-28-21(29)12-16-4-2-1-3-5-19(16)25-28/h6-7,12-13,15H,1-5,8-11,14H2
InChIKeyOGZHPNDOKZPMKW-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.20
Rot. Bonds3

About 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (PubChem CID 75465963) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
PubChem CID75465963
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESO=C(Cn1nc2c(cc1=O)CCCCC2)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25FN4O3/c24-17-6-7-18-20(13-17)31-26-23(18)15-8-10-27(11-9-15)22(30)14-28-21(29)12-16-4-2-1-3-5-19(16)25-28/h6-7,12-13,15H,1-5,8-11,14H2
InChIKeyOGZHPNDOKZPMKW-UHFFFAOYSA-N
XLogP3.20
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (CID 75465963) is 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is O=C(Cn1nc2c(cc1=O)CCCCC2)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The InChIKey is OGZHPNDOKZPMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-17-6-7-18-20(13-17)31-26-23(18)15-8-10-27(11-9-15)22(30)14-28-21(29)12-16-4-2-1-3-5-19(16)25-28/h6-7,12-13,15H,1-5,8-11,14H2.
What are the key properties of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one has a molecular weight of 424.48 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is sourced from PubChem (CID 75465963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).