N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide

C28H32F3N2O3+ — CID 57046047

IUPACN-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide
SMILESC[N+]1(C)CC[C@]23C4C5=CC=CC4(NC(=O)C(=C(O)c4ccccc4)C(F)(F)F)O[C@H]2CCC[C@H]3[C@H]1C5
InChIInChI=1S/C28H31F3N2O3/c1-33(2)15-14-26-19-11-6-12-21(26)36-27(13-7-10-18(24(26)27)16-20(19)33)32-25(35)22(28(29,30)31)23(34)17-8-4-3-5-9-17/h3-5,7-10,13,19-21,24H,6,11-12,14-16H2,1-2H3,(H-,32,34,35)/p+1/t19-,20+,21-,24?,26+,27?/m0/s1
InChIKeyBOCQMHPAFXCPQS-PTWGKBTLSA-O
MW501.57 g/mol
LogP4.88
Rot. Bonds3

About N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide

N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide (PubChem CID 57046047) has the molecular formula C28H32F3N2O3+ and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide
PubChem CID57046047
Molecular FormulaC28H32F3N2O3+
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC NameN-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide
SMILESC[N+]1(C)CC[C@]23C4C5=CC=CC4(NC(=O)C(=C(O)c4ccccc4)C(F)(F)F)O[C@H]2CCC[C@H]3[C@H]1C5
InChIInChI=1S/C28H31F3N2O3/c1-33(2)15-14-26-19-11-6-12-21(26)36-27(13-7-10-18(24(26)27)16-20(19)33)32-25(35)22(28(29,30)31)23(34)17-8-4-3-5-9-17/h3-5,7-10,13,19-21,24H,6,11-12,14-16H2,1-2H3,(H-,32,34,35)/p+1/t19-,20+,21-,24?,26+,27?/m0/s1
InChIKeyBOCQMHPAFXCPQS-PTWGKBTLSA-O
XLogP4.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide with MolForge

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Related Compounds

N-[(4R,4aR,7aS,12bS)-9-hydroxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]-3-(dimethylamino)-3-phenyl-2-(trifluoromethyl)prop-2-enamide
CID 57158807
[2-[[(4R,4aR,7aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
CID 57204220
[(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
CID 57121476
[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-3-(2,2-diphenylethyl)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
CID 57095772
[(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl] acetate
CID 70221354
[2-[[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]carbamoyl]-3,3,3-trifluoro-1-phenylprop-1-enyl] acetate
CID 57314401
[3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
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CID 146447607
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CID 102282187
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CID 177493417
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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The IUPAC name of N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide (CID 57046047) is N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide.
What is the SMILES notation for N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The canonical SMILES for N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide is C[N+]1(C)CC[C@]23C4C5=CC=CC4(NC(=O)C(=C(O)c4ccccc4)C(F)(F)F)O[C@H]2CCC[C@H]3[C@H]1C5.
What is the InChIKey of N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
The InChIKey is BOCQMHPAFXCPQS-PTWGKBTLSA-O. The full InChI is InChI=1S/C28H31F3N2O3/c1-33(2)15-14-26-19-11-6-12-21(26)36-27(13-7-10-18(24(26)27)16-20(19)33)32-25(35)22(28(29,30)31)23(34)17-8-4-3-5-9-17/h3-5,7-10,13,19-21,24H,6,11-12,14-16H2,1-2H3,(H-,32,34,35)/p+1/t19-,20+,21-,24?,26+,27?/m0/s1.
What are the key properties of N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide?
N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide has a molecular weight of 501.57 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7aS,12bS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-8a-yl]-3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 57046047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).