1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one

C16H13FN2O — CID 142826070

IUPAC1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one
SMILESO=c1[nH]nc(Cc2ccc(F)cc2)c2c1C=CCC=C2
InChIInChI=1S/C16H13FN2O/c17-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-14(13)16(20)19-18-15/h2-9H,1,10H2,(H,19,20)
InChIKeyVXOBWWKTCZTSMU-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.93
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one

1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one (PubChem CID 142826070) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one
PubChem CID142826070
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one
SMILESO=c1[nH]nc(Cc2ccc(F)cc2)c2c1C=CCC=C2
InChIInChI=1S/C16H13FN2O/c17-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-14(13)16(20)19-18-15/h2-9H,1,10H2,(H,19,20)
InChIKeyVXOBWWKTCZTSMU-UHFFFAOYSA-N
XLogP2.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 141196283
6-[(4-fluorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 82554304
5-ethyl-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 141196289
3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one
CID 141234878
3-benzyl-4,5-dichloro-1H-pyridazin-6-one
CID 70432485
2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-one
CID 91664746
5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 127029931
4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25005363
4-[(4-fluorophenyl)methyl]cyclohex-3-en-1-one
CID 83261540
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one
CID 2802009
4-(pyridin-4-ylmethyl)-2H-pyrido[3,4-d]pyridazin-1-one
CID 10799933

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one (CID 142826070) is 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one is O=c1[nH]nc(Cc2ccc(F)cc2)c2c1C=CCC=C2.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one?
The InChIKey is VXOBWWKTCZTSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c17-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-14(13)16(20)19-18-15/h2-9H,1,10H2,(H,19,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one?
1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one has a molecular weight of 268.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3,7-dihydrocyclohepta[d]pyridazin-4-one is sourced from PubChem (CID 142826070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).