[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate

C23H25FN2O2 — CID 10362388

IUPAC[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate
SMILESC=CC[C@]1(OC(C)=O)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C23H25FN2O2/c1-4-11-23(28-16(2)27)12-5-6-18-13-21-17(14-22(18,23)3)15-25-26(21)20-9-7-19(24)8-10-20/h4,7-10,13,15H,1,5-6,11-12,14H2,2-3H3/t22-,23-/m0/s1
InChIKeyZGVBFEQVEYKGNY-GOTSBHOMSA-N
MW380.46 g/mol
LogP5.02
Rot. Bonds4

About [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate

[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate (PubChem CID 10362388) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate.

Molecular Properties

Compound Name[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate
PubChem CID10362388
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate
SMILESC=CC[C@]1(OC(C)=O)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C23H25FN2O2/c1-4-11-23(28-16(2)27)12-5-6-18-13-21-17(14-22(18,23)3)15-25-26(21)20-9-7-19(24)8-10-20/h4,7-10,13,15H,1,5-6,11-12,14H2,2-3H3/t22-,23-/m0/s1
InChIKeyZGVBFEQVEYKGNY-GOTSBHOMSA-N
XLogP5.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate?
The IUPAC name of [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate (CID 10362388) is [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate.
What is the SMILES notation for [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate?
The canonical SMILES for [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate is C=CC[C@]1(OC(C)=O)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate?
The InChIKey is ZGVBFEQVEYKGNY-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-4-11-23(28-16(2)27)12-5-6-18-13-21-17(14-22(18,23)3)15-25-26(21)20-9-7-19(24)8-10-20/h4,7-10,13,15H,1,5-6,11-12,14H2,2-3H3/t22-,23-/m0/s1.
What are the key properties of [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate?
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate has a molecular weight of 380.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate is sourced from PubChem (CID 10362388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).