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

C28H37FN2O2 — CID 11442368

IUPAC(4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESCCCC[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1CCCC
InChIInChI=1S/C28H37FN2O2/c1-4-6-10-25-26(11-7-5-2)33-28(32-25)16-8-9-21-17-24-20(18-27(21,28)3)19-30-31(24)23-14-12-22(29)13-15-23/h12-15,17,19,25-26H,4-11,16,18H2,1-3H3/t25-,26-,27+/m1/s1
InChIKeyCMJPJNBMUFZCAM-PFBJBMPXSA-N
MW452.61 g/mol
LogP7.00
Rot. Bonds7

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

(4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 11442368) has the molecular formula C28H37FN2O2 and a molecular weight of 452.61 g/mol. Its IUPAC name is (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID11442368
Molecular FormulaC28H37FN2O2
Molecular Weight452.61 g/mol
Exact Mass452.28
IUPAC Name(4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESCCCC[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1CCCC
InChIInChI=1S/C28H37FN2O2/c1-4-6-10-25-26(11-7-5-2)33-28(32-25)16-8-9-21-17-24-20(18-27(21,28)3)19-30-31(24)23-14-12-22(29)13-15-23/h12-15,17,19,25-26H,4-11,16,18H2,1-3H3/t25-,26-,27+/m1/s1
InChIKeyCMJPJNBMUFZCAM-PFBJBMPXSA-N
XLogP7.00
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[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)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 11442368) is (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is CCCC[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1CCCC.
What is the InChIKey of (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is CMJPJNBMUFZCAM-PFBJBMPXSA-N. The full InChI is InChI=1S/C28H37FN2O2/c1-4-6-10-25-26(11-7-5-2)33-28(32-25)16-8-9-21-17-24-20(18-27(21,28)3)19-30-31(24)23-14-12-22(29)13-15-23/h12-15,17,19,25-26H,4-11,16,18H2,1-3H3/t25-,26-,27+/m1/s1.
What are the key properties of (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 452.61 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 11442368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).