(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one

C18H17FN2O — CID 58980267

IUPAC(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
SMILESC[C@@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2=O
InChIInChI=1S/C18H17FN2O/c1-18-10-12-11-20-21(15-7-5-14(19)6-8-15)16(12)9-13(18)3-2-4-17(18)22/h5-9,11H,2-4,10H2,1H3/t18-/m1/s1
InChIKeyYGRBRGVIFJATCO-GOSISDBHSA-N
MW296.34 g/mol
LogP3.71
Rot. Bonds1

About (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one

(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one (PubChem CID 58980267) has the molecular formula C18H17FN2O and a molecular weight of 296.34 g/mol. Its IUPAC name is (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
PubChem CID58980267
Molecular FormulaC18H17FN2O
Molecular Weight296.34 g/mol
Exact Mass296.13
IUPAC Name(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
SMILESC[C@@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2=O
InChIInChI=1S/C18H17FN2O/c1-18-10-12-11-20-21(15-7-5-14(19)6-8-15)16(12)9-13(18)3-2-4-17(18)22/h5-9,11H,2-4,10H2,1H3/t18-/m1/s1
InChIKeyYGRBRGVIFJATCO-GOSISDBHSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one (CID 58980267) is (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one is C[C@@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2=O.
What is the InChIKey of (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is YGRBRGVIFJATCO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-18-10-12-11-20-21(15-7-5-14(19)6-8-15)16(12)9-13(18)3-2-4-17(18)22/h5-9,11H,2-4,10H2,1H3/t18-/m1/s1.
What are the key properties of (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one?
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 296.34 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 58980267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).