(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde

C19H17FN2O — CID 58980144

IUPAC(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde
SMILESC[C@]1(C=O)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21
InChIInChI=1S/C19H17FN2O/c1-19(12-23)8-2-3-13-10-18-14(9-17(13)19)11-21-22(18)16-6-4-15(20)5-7-16/h4-7,9-12H,2-3,8H2,1H3/t19-/m1/s1
InChIKeyAYXXERJPOKFQAI-LJQANCHMSA-N
MW308.36 g/mol
LogP3.96
Rot. Bonds2

About (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde

(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde (PubChem CID 58980144) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde.

Molecular Properties

Compound Name(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde
PubChem CID58980144
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde
SMILESC[C@]1(C=O)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21
InChIInChI=1S/C19H17FN2O/c1-19(12-23)8-2-3-13-10-18-14(9-17(13)19)11-21-22(18)16-6-4-15(20)5-7-16/h4-7,9-12H,2-3,8H2,1H3/t19-/m1/s1
InChIKeyAYXXERJPOKFQAI-LJQANCHMSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde?
The IUPAC name of (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde (CID 58980144) is (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde.
What is the SMILES notation for (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde?
The canonical SMILES for (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde is C[C@]1(C=O)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.
What is the InChIKey of (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde?
The InChIKey is AYXXERJPOKFQAI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-19(12-23)8-2-3-13-10-18-14(9-17(13)19)11-21-22(18)16-6-4-15(20)5-7-16/h4-7,9-12H,2-3,8H2,1H3/t19-/m1/s1.
What are the key properties of (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde?
(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde has a molecular weight of 308.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde is sourced from PubChem (CID 58980144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).