(6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one

C23H23FN2O — CID 7044908

IUPAC(6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1c2c(nn1-c1ccccc1F)C[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C23H23FN2O/c1-2-3-12-21-23-19(25-26(21)20-13-8-7-11-18(20)24)14-17(15-22(23)27)16-9-5-4-6-10-16/h4-11,13,17H,2-3,12,14-15H2,1H3/t17-/m0/s1
InChIKeyITAJQJKXYGQVGN-KRWDZBQOSA-N
MW362.45 g/mol
LogP5.27
Rot. Bonds5

About (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one

(6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 7044908) has the molecular formula C23H23FN2O and a molecular weight of 362.45 g/mol. Its IUPAC name is (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID7044908
Molecular FormulaC23H23FN2O
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name(6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1c2c(nn1-c1ccccc1F)C[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C23H23FN2O/c1-2-3-12-21-23-19(25-26(21)20-13-8-7-11-18(20)24)14-17(15-22(23)27)16-9-5-4-6-10-16/h4-11,13,17H,2-3,12,14-15H2,1H3/t17-/m0/s1
InChIKeyITAJQJKXYGQVGN-KRWDZBQOSA-N
XLogP5.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
CID 7044907
3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
CID 3302400
2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one
CID 5214182
3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
CID 4988994
(7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
CID 2276382
(6S)-6-phenyl-2-propyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421002
[5-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
CID 82196453
1-(2-fluorophenyl)-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
CID 713312
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
1-butyl-4-phenylpiperidine-2,6-dione
CID 58822038
1-(4-chlorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-indazol-4-one
CID 17228188
3-(4-butylanilino)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 138958737

Frequently Asked Questions

What is the IUPAC name of (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one (CID 7044908) is (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one is CCCCc1c2c(nn1-c1ccccc1F)C[C@H](c1ccccc1)CC2=O.
What is the InChIKey of (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ITAJQJKXYGQVGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23FN2O/c1-2-3-12-21-23-19(25-26(21)20-13-8-7-11-18(20)24)14-17(15-22(23)27)16-9-5-4-6-10-16/h4-11,13,17H,2-3,12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
(6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 362.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 7044908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).