(4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C23H28FNO2 — CID 46882036

IUPAC(4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)cc1F
InChIInChI=1S/C23H28FNO2/c1-23(2,3)15-8-9-19-17(13-15)22-16(6-5-11-27-22)21(25-19)14-7-10-20(26-4)18(24)12-14/h7-10,12-13,16,21-22,25H,5-6,11H2,1-4H3/t16-,21-,22-/m0/s1
InChIKeyQQEGSNRMQHOAOU-SSKFGXFMSA-N
MW369.48 g/mol
LogP5.77
Rot. Bonds2

About (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 46882036) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID46882036
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name(4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)cc1F
InChIInChI=1S/C23H28FNO2/c1-23(2,3)15-8-9-19-17(13-15)22-16(6-5-11-27-22)21(25-19)14-7-10-20(26-4)18(24)12-14/h7-10,12-13,16,21-22,25H,5-6,11H2,1-4H3/t16-,21-,22-/m0/s1
InChIKeyQQEGSNRMQHOAOU-SSKFGXFMSA-N
XLogP5.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 46882036) is (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is COc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)cc1F.
What is the InChIKey of (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is QQEGSNRMQHOAOU-SSKFGXFMSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-23(2,3)15-8-9-19-17(13-15)22-16(6-5-11-27-22)21(25-19)14-7-10-20(26-4)18(24)12-14/h7-10,12-13,16,21-22,25H,5-6,11H2,1-4H3/t16-,21-,22-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 369.48 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 46882036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).