(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]

C20H23FN2O2 — CID 118291163

IUPAC(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
SMILESC[C@H]1[C@@H]2CCc3cn[nH]c3[C@@]2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C20H23FN2O2/c1-13-17-6-5-14-12-22-23-18(14)19(17,15-3-2-4-16(21)11-15)7-8-20(13)24-9-10-25-20/h2-4,11-13,17H,5-10H2,1H3,(H,22,23)/t13-,17-,19+/m0/s1
InChIKeyMIOKHFSIAFCNHI-SOVGHPHASA-N
MW342.41 g/mol
LogP3.57
Rot. Bonds1

About (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]

(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] (PubChem CID 118291163) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole].

Molecular Properties

Compound Name(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
PubChem CID118291163
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
SMILESC[C@H]1[C@@H]2CCc3cn[nH]c3[C@@]2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C20H23FN2O2/c1-13-17-6-5-14-12-22-23-18(14)19(17,15-3-2-4-16(21)11-15)7-8-20(13)24-9-10-25-20/h2-4,11-13,17H,5-10H2,1H3,(H,22,23)/t13-,17-,19+/m0/s1
InChIKeyMIOKHFSIAFCNHI-SOVGHPHASA-N
XLogP3.57
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]?
The IUPAC name of (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] (CID 118291163) is (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole].
What is the SMILES notation for (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]?
The canonical SMILES for (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] is C[C@H]1[C@@H]2CCc3cn[nH]c3[C@@]2(c2cccc(F)c2)CCC12OCCO2.
What is the InChIKey of (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]?
The InChIKey is MIOKHFSIAFCNHI-SOVGHPHASA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-13-17-6-5-14-12-22-23-18(14)19(17,15-3-2-4-16(21)11-15)7-8-20(13)24-9-10-25-20/h2-4,11-13,17H,5-10H2,1H3,(H,22,23)/t13-,17-,19+/m0/s1.
What are the key properties of (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]?
(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] has a molecular weight of 342.41 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] is sourced from PubChem (CID 118291163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).