(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

C26H32FNO2 — CID 53467962

IUPAC(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C26H32FNO2/c1-15(2)23-21-22(20-18(28-23)13-25(3,4)14-19(20)29)26(11-5-6-12-26)30-24(21)16-7-9-17(27)10-8-16/h7-10,15,19,24,29H,5-6,11-14H2,1-4H3/t19-,24+/m0/s1
InChIKeyMGZRKTHBXBMEIG-YADARESESA-N
MW409.55 g/mol
LogP6.24
Rot. Bonds2

About (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (PubChem CID 53467962) has the molecular formula C26H32FNO2 and a molecular weight of 409.55 g/mol. Its IUPAC name is (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

Molecular Properties

Compound Name(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
PubChem CID53467962
Molecular FormulaC26H32FNO2
Molecular Weight409.55 g/mol
Exact Mass409.24
IUPAC Name(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C26H32FNO2/c1-15(2)23-21-22(20-18(28-23)13-25(3,4)14-19(20)29)26(11-5-6-12-26)30-24(21)16-7-9-17(27)10-8-16/h7-10,15,19,24,29H,5-6,11-14H2,1-4H3/t19-,24+/m0/s1
InChIKeyMGZRKTHBXBMEIG-YADARESESA-N
XLogP6.24
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The IUPAC name of (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 53467962) is (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.
What is the SMILES notation for (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The canonical SMILES for (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is CC(C)c1nc2c(c3c1[C@@H](c1ccc(F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The InChIKey is MGZRKTHBXBMEIG-YADARESESA-N. The full InChI is InChI=1S/C26H32FNO2/c1-15(2)23-21-22(20-18(28-23)13-25(3,4)14-19(20)29)26(11-5-6-12-26)30-24(21)16-7-9-17(27)10-8-16/h7-10,15,19,24,29H,5-6,11-14H2,1-4H3/t19-,24+/m0/s1.
What are the key properties of (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol has a molecular weight of 409.55 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is sourced from PubChem (CID 53467962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).