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

C35H35FN2O2 — CID 11191851

IUPAC(4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CC(Cc2ccccc2)(Cc2ccccc2)C(O)O1
InChIInChI=1S/C35H35FN2O2/c1-33-22-27-23-37-38(30-16-14-29(36)15-17-30)31(27)19-28(33)13-8-18-35(33)24-34(32(39)40-35,20-25-9-4-2-5-10-25)21-26-11-6-3-7-12-26/h2-7,9-12,14-17,19,23,32,39H,8,13,18,20-22,24H2,1H3/t32?,33-,35+/m0/s1
InChIKeyNHLVNUWVZMSIFV-KPSRWDKDSA-N
MW534.68 g/mol
LogP7.09
Rot. Bonds5

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

(4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol (PubChem CID 11191851) has the molecular formula C35H35FN2O2 and a molecular weight of 534.68 g/mol. Its IUPAC name is (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol.

Molecular Properties

Compound Name(4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol
PubChem CID11191851
Molecular FormulaC35H35FN2O2
Molecular Weight534.68 g/mol
Exact Mass534.27
IUPAC Name(4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CC(Cc2ccccc2)(Cc2ccccc2)C(O)O1
InChIInChI=1S/C35H35FN2O2/c1-33-22-27-23-37-38(30-16-14-29(36)15-17-30)31(27)19-28(33)13-8-18-35(33)24-34(32(39)40-35,20-25-9-4-2-5-10-25)21-26-11-6-3-7-12-26/h2-7,9-12,14-17,19,23,32,39H,8,13,18,20-22,24H2,1H3/t32?,33-,35+/m0/s1
InChIKeyNHLVNUWVZMSIFV-KPSRWDKDSA-N
XLogP7.09
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol?
The IUPAC name of (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol (CID 11191851) is (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol.
What is the SMILES notation for (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol?
The canonical SMILES for (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CC(Cc2ccccc2)(Cc2ccccc2)C(O)O1.
What is the InChIKey of (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol?
The InChIKey is NHLVNUWVZMSIFV-KPSRWDKDSA-N. The full InChI is InChI=1S/C35H35FN2O2/c1-33-22-27-23-37-38(30-16-14-29(36)15-17-30)31(27)19-28(33)13-8-18-35(33)24-34(32(39)40-35,20-25-9-4-2-5-10-25)21-26-11-6-3-7-12-26/h2-7,9-12,14-17,19,23,32,39H,8,13,18,20-22,24H2,1H3/t32?,33-,35+/m0/s1.
What are the key properties of (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol?
(4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol has a molecular weight of 534.68 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol is sourced from PubChem (CID 11191851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).