(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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide

C30H32ClFN2O4 — CID 68969551

IUPAC(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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(Cl)c(F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C30H32ClFN2O4/c1-33(25(36)9-5-17-4-7-20(31)21(32)14-17)22-10-11-30(37)24-15-19-6-8-23(35)27-26(19)29(30,28(22)38-27)12-13-34(24)16-18-2-3-18/h4-9,14,18,22,24,28,35,37H,2-3,10-13,15-16H2,1H3/b9-5+/t22?,24-,28?,29+,30-/m1/s1
InChIKeyYRKKZZHMLVMTFS-DEXXBIMRSA-N
MW539.05 g/mol
LogP4.29
Rot. Bonds5

About (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide

(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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 68969551) has the molecular formula C30H32ClFN2O4 and a molecular weight of 539.05 g/mol. Its IUPAC name is (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide
PubChem CID68969551
Molecular FormulaC30H32ClFN2O4
Molecular Weight539.05 g/mol
Exact Mass538.20
IUPAC Name(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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(Cl)c(F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C30H32ClFN2O4/c1-33(25(36)9-5-17-4-7-20(31)21(32)14-17)22-10-11-30(37)24-15-19-6-8-23(35)27-26(19)29(30,28(22)38-27)12-13-34(24)16-18-2-3-18/h4-9,14,18,22,24,28,35,37H,2-3,10-13,15-16H2,1H3/b9-5+/t22?,24-,28?,29+,30-/m1/s1
InChIKeyYRKKZZHMLVMTFS-DEXXBIMRSA-N
XLogP4.29
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.05
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide with MolForge

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Related Compounds

N-[(4R,4aS,7S,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-bromo-3-fluorophenyl)-N-methylprop-2-enamide
CID 140676154
(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
(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
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
(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
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-(3-ethoxyphenyl)-N-methylprop-2-enamide
CID 140676124
(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
actinium;(E)-N-[(4S,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-(trifluoromethyl)phenyl]prop-2-enamide
CID 59934098
methyl (E)-4-[[(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]-methylamino]-4-oxobut-2-enoate
CID 12072790
methyl 4-[[(4R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]-4-oxobut-2-enoate
CID 91306202
N-[(4R,4aS,7S,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,5-dimethylhex-2-enamide
CID 174550092
(E)-N-[(4S,4aS,7S,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-cyclohexyl-N-methylprop-2-enamide
CID 59933985

Frequently Asked Questions

What is the IUPAC name of (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide (CID 68969551) is (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(Cl)c(F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5.
What is the InChIKey of (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is YRKKZZHMLVMTFS-DEXXBIMRSA-N. The full InChI is InChI=1S/C30H32ClFN2O4/c1-33(25(36)9-5-17-4-7-20(31)21(32)14-17)22-10-11-30(37)24-15-19-6-8-23(35)27-26(19)29(30,28(22)38-27)12-13-34(24)16-18-2-3-18/h4-9,14,18,22,24,28,35,37H,2-3,10-13,15-16H2,1H3/b9-5+/t22?,24-,28?,29+,30-/m1/s1.
What are the key properties of (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide?
(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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 539.05 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 68969551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).