(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C26H29FN2O2 — CID 11316115

IUPAC(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC/C=C/[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1/C=C/C
InChIInChI=1S/C26H29FN2O2/c1-4-7-23-24(8-5-2)31-26(30-23)14-6-9-19-15-22-18(16-25(19,26)3)17-28-29(22)21-12-10-20(27)11-13-21/h4-5,7-8,10-13,15,17,23-24H,6,9,14,16H2,1-3H3/b7-4+,8-5+/t23-,24-,25+/m1/s1
InChIKeyAEEVMTOUTDXBNY-VUKAXSINSA-N
MW420.53 g/mol
LogP5.77
Rot. Bonds3

About (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 11316115) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID11316115
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC/C=C/[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1/C=C/C
InChIInChI=1S/C26H29FN2O2/c1-4-7-23-24(8-5-2)31-26(30-23)14-6-9-19-15-22-18(16-25(19,26)3)17-28-29(22)21-12-10-20(27)11-13-21/h4-5,7-8,10-13,15,17,23-24H,6,9,14,16H2,1-3H3/b7-4+,8-5+/t23-,24-,25+/m1/s1
InChIKeyAEEVMTOUTDXBNY-VUKAXSINSA-N
XLogP5.77
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 11316115) is (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C/C=C/[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1/C=C/C.
What is the InChIKey of (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is AEEVMTOUTDXBNY-VUKAXSINSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-4-7-23-24(8-5-2)31-26(30-23)14-6-9-19-15-22-18(16-25(19,26)3)17-28-29(22)21-12-10-20(27)11-13-21/h4-5,7-8,10-13,15,17,23-24H,6,9,14,16H2,1-3H3/b7-4+,8-5+/t23-,24-,25+/m1/s1.
What are the key properties of (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 420.53 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 11316115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).