(4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C19H20BrNO3 — CID 124902167

IUPAC(4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C19H20BrNO3/c1-17-14(22)6-7-19(20)13-10-11-4-5-12(23-3)16(24-17)15(11)18(17,19)8-9-21(13)2/h4-7,13H,8-10H2,1-3H3/t13-,17-,18+,19-/m1/s1
InChIKeyPCGGWLLGERNERR-CODKJTEISA-N
MW390.28 g/mol
LogP2.62
Rot. Bonds1

About (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 124902167) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID124902167
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name(4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C19H20BrNO3/c1-17-14(22)6-7-19(20)13-10-11-4-5-12(23-3)16(24-17)15(11)18(17,19)8-9-21(13)2/h4-7,13H,8-10H2,1-3H3/t13-,17-,18+,19-/m1/s1
InChIKeyPCGGWLLGERNERR-CODKJTEISA-N
XLogP2.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,7aR,12bR)-4a-ethoxy-9-methoxy-7a-methyl-3-(2-phenylethyl)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69040721
(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-propoxy-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69036845
bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
CID 90025535
(1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 54533281
(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
bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
CID 86270963
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(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,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one
CID 98474867

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 124902167) is (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is PCGGWLLGERNERR-CODKJTEISA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-17-14(22)6-7-19(20)13-10-11-4-5-12(23-3)16(24-17)15(11)18(17,19)8-9-21(13)2/h4-7,13H,8-10H2,1-3H3/t13-,17-,18+,19-/m1/s1.
What are the key properties of (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 390.28 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 124902167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).