(4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

C17H18NO2P — CID 162295280

IUPAC(4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCC1C=CC2[C@H]3Cc4ccc(P=O)c5c4[C@@]2(CCN3)[C@H]1O5
InChIInChI=1S/C17H18NO2P/c1-9-2-4-11-12-8-10-3-5-13(21-19)15-14(10)17(11,6-7-18-12)16(9)20-15/h2-5,9,11-12,16,18H,6-8H2,1H3/t9?,11?,12-,16+,17+/m1/s1
InChIKeyCNKXXTTWYLUTFN-FZJUBYSGSA-N
MW299.31 g/mol
LogP2.34
Rot. Bonds1

About (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 162295280) has the molecular formula C17H18NO2P and a molecular weight of 299.31 g/mol. Its IUPAC name is (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID162295280
Molecular FormulaC17H18NO2P
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name(4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCC1C=CC2[C@H]3Cc4ccc(P=O)c5c4[C@@]2(CCN3)[C@H]1O5
InChIInChI=1S/C17H18NO2P/c1-9-2-4-11-12-8-10-3-5-13(21-19)15-14(10)17(11,6-7-18-12)16(9)20-15/h2-5,9,11-12,16,18H,6-8H2,1H3/t9?,11?,12-,16+,17+/m1/s1
InChIKeyCNKXXTTWYLUTFN-FZJUBYSGSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline 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,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;iodomethane
CID 70348776
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;hydrochloride
CID 21124389
trimethyl-[(7-trimethylsilyloxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxy]silane
CID 591319
[(4R,4aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane
CID 69414903
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
CID 162295282
(2S,3S,4S,5R)-6-[[(4R,4aR,7S,7aR,12bS)-9-ethoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169444874
bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride
CID 161156384
N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 71175479
1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one
CID 71012638
methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 58174319
bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone
CID 174286833

Frequently Asked Questions

What is the IUPAC name of (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 162295280) is (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is CC1C=CC2[C@H]3Cc4ccc(P=O)c5c4[C@@]2(CCN3)[C@H]1O5.
What is the InChIKey of (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is CNKXXTTWYLUTFN-FZJUBYSGSA-N. The full InChI is InChI=1S/C17H18NO2P/c1-9-2-4-11-12-8-10-3-5-13(21-19)15-14(10)17(11,6-7-18-12)16(9)20-15/h2-5,9,11-12,16,18H,6-8H2,1H3/t9?,11?,12-,16+,17+/m1/s1.
What are the key properties of (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 299.31 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 162295280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).