(E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

C28H30F2N2O5 — CID 169210151

IUPAC(E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2([C@H]1O5)C(F)(F)CN3CC1CC1
InChIInChI=1S/C28H30F2N2O5/c1-31(22(34)7-4-17-9-11-36-14-17)19-8-10-26(35)21-12-18-5-6-20(33)24-23(18)28(26,25(19)37-24)27(29,30)15-32(21)13-16-2-3-16/h4-7,9,11,14,16,19,21,25,33,35H,2-3,8,10,12-13,15H2,1H3/b7-4+/t19-,21-,25+,26-,28-/m1/s1
InChIKeyXGYDWYOKGCVBHW-AJFIYVGKSA-N
MW512.55 g/mol
LogP3.33
Rot. Bonds5

About (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

(E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (PubChem CID 169210151) has the molecular formula C28H30F2N2O5 and a molecular weight of 512.55 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
PubChem CID169210151
Molecular FormulaC28H30F2N2O5
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name(E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2([C@H]1O5)C(F)(F)CN3CC1CC1
InChIInChI=1S/C28H30F2N2O5/c1-31(22(34)7-4-17-9-11-36-14-17)19-8-10-26(35)21-12-18-5-6-20(33)24-23(18)28(26,25(19)37-24)27(29,30)15-32(21)13-16-2-3-16/h4-7,9,11,14,16,19,21,25,33,35H,2-3,8,10,12-13,15H2,1H3/b7-4+/t19-,21-,25+,26-,28-/m1/s1
InChIKeyXGYDWYOKGCVBHW-AJFIYVGKSA-N
XLogP3.33
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[(4R,4aR,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]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 124671146
(Z)-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]-3-(furan-3-yl)-N-(trideuteriomethyl)prop-2-enamide
CID 169436790
(E)-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]-3-(furan-3-yl)-N-(trideuteriomethyl)prop-2-enamide;hydrochloride
CID 71750902
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide;hydrochloride
CID 71517369
(Z)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70220375
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 69023702
(E)-N-[(4S,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 59934018
N-[(4R,4aS,7R,7aR,12bS)-3-butyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 91436155
(E)-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-3-phenylprop-2-enamide
CID 12072792
(E)-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-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44588700
(E)-N-[(4R,4aS,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-3-(3-methylphenyl)prop-2-enamide
CID 68969502
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]-3-(4-bromophenyl)-N-methylprop-2-enamide
CID 91100810

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (CID 169210151) is (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2([C@H]1O5)C(F)(F)CN3CC1CC1.
What is the InChIKey of (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The InChIKey is XGYDWYOKGCVBHW-AJFIYVGKSA-N. The full InChI is InChI=1S/C28H30F2N2O5/c1-31(22(34)7-4-17-9-11-36-14-17)19-8-10-26(35)21-12-18-5-6-20(33)24-23(18)28(26,25(19)37-24)27(29,30)15-32(21)13-16-2-3-16/h4-7,9,11,14,16,19,21,25,33,35H,2-3,8,10,12-13,15H2,1H3/b7-4+/t19-,21-,25+,26-,28-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
(E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide has a molecular weight of 512.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-1,1-difluoro-4a,9-dihydroxy-4,5,6,7,7a,13-hexahydro-2H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 169210151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).