(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C27H26F3NO3 — CID 58615133

IUPAC(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESOc1ccc2c3c1O[C@H]1C(c4cccc(C(F)(F)F)c4)=CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H26F3NO3/c28-27(29,30)18-3-1-2-16(12-18)19-8-9-26(33)21-13-17-6-7-20(32)23-22(17)25(26,24(19)34-23)10-11-31(21)14-15-4-5-15/h1-3,6-8,12,15,21,24,32-33H,4-5,9-11,13-14H2/t21-,24+,25+,26-/m1/s1
InChIKeyYMIRXIQFRCAKCC-CBRSEMLDSA-N
MW469.50 g/mol
LogP4.67
Rot. Bonds3

About (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 58615133) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID58615133
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Name(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESOc1ccc2c3c1O[C@H]1C(c4cccc(C(F)(F)F)c4)=CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H26F3NO3/c28-27(29,30)18-3-1-2-16(12-18)19-8-9-26(33)21-13-17-6-7-20(32)23-22(17)25(26,24(19)34-23)10-11-31(21)14-15-4-5-15/h1-3,6-8,12,15,21,24,32-33H,4-5,9-11,13-14H2/t21-,24+,25+,26-/m1/s1
InChIKeyYMIRXIQFRCAKCC-CBRSEMLDSA-N
XLogP4.67
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol with MolForge

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Related Compounds

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(4-methylsulfonylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 58615143
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
CID 162543064
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471
(7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 122630016
(4R,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69090974
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 70222261
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;hydrochloride
CID 131632130
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 58615133) is (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is Oc1ccc2c3c1O[C@H]1C(c4cccc(C(F)(F)F)c4)=CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is YMIRXIQFRCAKCC-CBRSEMLDSA-N. The full InChI is InChI=1S/C27H26F3NO3/c28-27(29,30)18-3-1-2-16(12-18)19-8-9-26(33)21-13-17-6-7-20(32)23-22(17)25(26,24(19)34-23)10-11-31(21)14-15-4-5-15/h1-3,6-8,12,15,21,24,32-33H,4-5,9-11,13-14H2/t21-,24+,25+,26-/m1/s1.
What are the key properties of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 469.50 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 58615133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).