(4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline

C21H20F3NO — CID 167440980

IUPAC(4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline
SMILESC[C@]12COCC[C@@]1(CC(F)(F)F)N=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C21H20F3NO/c1-19-14-26-12-11-20(19,13-21(22,23)24)25-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)19/h2-10H,11-14H2,1H3/t19-,20+/m1/s1
InChIKeyPHCFAUVVYDENKW-UXHICEINSA-N
MW359.39 g/mol
LogP4.91
Rot. Bonds2

About (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline

(4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline (PubChem CID 167440980) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline.

Molecular Properties

Compound Name(4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline
PubChem CID167440980
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name(4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline
SMILESC[C@]12COCC[C@@]1(CC(F)(F)F)N=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C21H20F3NO/c1-19-14-26-12-11-20(19,13-21(22,23)24)25-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)19/h2-10H,11-14H2,1H3/t19-,20+/m1/s1
InChIKeyPHCFAUVVYDENKW-UXHICEINSA-N
XLogP4.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline?
The IUPAC name of (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline (CID 167440980) is (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline.
What is the SMILES notation for (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline?
The canonical SMILES for (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline is C[C@]12COCC[C@@]1(CC(F)(F)F)N=C(c1ccccc1)c1ccccc12.
What is the InChIKey of (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline?
The InChIKey is PHCFAUVVYDENKW-UXHICEINSA-N. The full InChI is InChI=1S/C21H20F3NO/c1-19-14-26-12-11-20(19,13-21(22,23)24)25-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)19/h2-10H,11-14H2,1H3/t19-,20+/m1/s1.
What are the key properties of (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline?
(4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline has a molecular weight of 359.39 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline is sourced from PubChem (CID 167440980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).