(4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C19H20ClNO4 — CID 58589523

IUPAC(4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOC1=C[C@H]2[C@@H]3Cc4c(Cl)cc(OC)c5c4C2(CCN3C)C(O5)C1=O
InChIInChI=1S/C19H20ClNO4/c1-21-5-4-19-10-7-13(23-2)16(22)18(19)25-17-14(24-3)8-11(20)9(15(17)19)6-12(10)21/h7-8,10,12,18H,4-6H2,1-3H3/t10-,12-,18?,19?/m0/s1
InChIKeyMTHUYAHRKNMHPO-QNGPPCBZSA-N
MW361.83 g/mol
LogP2.34
Rot. Bonds2

About (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 58589523) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID58589523
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name(4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOC1=C[C@H]2[C@@H]3Cc4c(Cl)cc(OC)c5c4C2(CCN3C)C(O5)C1=O
InChIInChI=1S/C19H20ClNO4/c1-21-5-4-19-10-7-13(23-2)16(22)18(19)25-17-14(24-3)8-11(20)9(15(17)19)6-12(10)21/h7-8,10,12,18H,4-6H2,1-3H3/t10-,12-,18?,19?/m0/s1
InChIKeyMTHUYAHRKNMHPO-QNGPPCBZSA-N
XLogP2.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-11-(18O)oxidanyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 150532798
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitroso-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 174966445
(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10067045
(1R,9S,10R)-3-hydroxy-6-[(1R,9S,10R)-3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162897173
potassium;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydride
CID 173271619
(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10067179
(4R,5R,7aR,12bS)-5,9-dimethoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 167120611
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 129141483
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 58589523) is (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COC1=C[C@H]2[C@@H]3Cc4c(Cl)cc(OC)c5c4C2(CCN3C)C(O5)C1=O.
What is the InChIKey of (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is MTHUYAHRKNMHPO-QNGPPCBZSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-21-5-4-19-10-7-13(23-2)16(22)18(19)25-17-14(24-3)8-11(20)9(15(17)19)6-12(10)21/h7-8,10,12,18H,4-6H2,1-3H3/t10-,12-,18?,19?/m0/s1.
What are the key properties of (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 361.83 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-11-chloro-6,9-dimethoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 58589523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).