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

C20H21FN2O2 — CID 11256303

IUPAC(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCO1
InChIInChI=1S/C20H21FN2O2/c1-19-12-14-13-22-23(17-6-4-16(21)5-7-17)18(14)11-15(19)3-2-8-20(19)24-9-10-25-20/h4-7,11,13H,2-3,8-10,12H2,1H3/t19-/m0/s1
InChIKeyQVHBWRWKGYSOAM-IBGZPJMESA-N
MW340.40 g/mol
LogP3.88
Rot. Bonds1

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

(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 11256303) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID11256303
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCO1
InChIInChI=1S/C20H21FN2O2/c1-19-12-14-13-22-23(17-6-4-16(21)5-7-17)18(14)11-15(19)3-2-8-20(19)24-9-10-25-20/h4-7,11,13H,2-3,8-10,12H2,1H3/t19-/m0/s1
InChIKeyQVHBWRWKGYSOAM-IBGZPJMESA-N
XLogP3.88
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
CID 11474124
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]pent-4-en-1-ol
CID 9998996
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]but-3-en-1-ol
CID 10428095
Glucocorticoids receptor agonist 1
CID 11771756
1-[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-pentan-1-ol
CID 44395005
(2S,4R,4'aS)-1'-(4-fluorophenyl)-4,4'a-dimethylspiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402755
(2R,4S,4'aS)-1'-(4-fluorophenyl)-4,4'a-dimethylspiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402832
(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
CID 122411797
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-methylpropan-1-ol
CID 168274764
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol
CID 10474916
(2S,4R,4'aS)-4-ethenyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11302609
(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

Frequently Asked Questions

What is the IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 11256303) is (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCO1.
What is the InChIKey of (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is QVHBWRWKGYSOAM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-19-12-14-13-22-23(17-6-4-16(21)5-7-17)18(14)11-15(19)3-2-8-20(19)24-9-10-25-20/h4-7,11,13H,2-3,8-10,12H2,1H3/t19-/m0/s1.
What are the key properties of (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 340.40 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 11256303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).