(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C23H25FN2O — CID 11233850

IUPAC(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESCC1=CC[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1
InChIInChI=1S/C23H25FN2O/c1-16-9-11-23(27-15-16)10-3-4-18-12-21-17(13-22(18,23)2)14-25-26(21)20-7-5-19(24)6-8-20/h5-9,12,14H,3-4,10-11,13,15H2,1-2H3/t22-,23+/m0/s1
InChIKeyBMWTZYGQKPQGOM-XZOQPEGZSA-N
MW364.46 g/mol
LogP5.25
Rot. Bonds1

About (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 11233850) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID11233850
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESCC1=CC[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1
InChIInChI=1S/C23H25FN2O/c1-16-9-11-23(27-15-16)10-3-4-18-12-21-17(13-22(18,23)2)14-25-26(21)20-7-5-19(24)6-8-20/h5-9,12,14H,3-4,10-11,13,15H2,1-2H3/t22-,23+/m0/s1
InChIKeyBMWTZYGQKPQGOM-XZOQPEGZSA-N
XLogP5.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 11233850) is (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is CC1=CC[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1.
What is the InChIKey of (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is BMWTZYGQKPQGOM-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H25FN2O/c1-16-9-11-23(27-15-16)10-3-4-18-12-21-17(13-22(18,23)2)14-25-26(21)20-7-5-19(24)6-8-20/h5-9,12,14H,3-4,10-11,13,15H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 364.46 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 11233850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).