(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C19H22FNO2 — CID 138719855

IUPAC(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESC=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(F)CCC3[C@@H]1C5
InChIInChI=1S/C19H22FNO2/c1-2-8-21-9-7-19-12-4-5-13(20)18(19)23-17-15(22)6-3-11(16(17)19)10-14(12)21/h2-3,6,12-14,18,22H,1,4-5,7-10H2/t12?,13?,14-,18+,19+/m0/s1
InChIKeyMMJBGFSQQGPPEL-NXJRWQBPSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds2

About (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 138719855) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

Compound Name(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID138719855
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESC=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(F)CCC3[C@@H]1C5
InChIInChI=1S/C19H22FNO2/c1-2-8-21-9-7-19-12-4-5-13(20)18(19)23-17-15(22)6-3-11(16(17)19)10-14(12)21/h2-3,6,12-14,18,22H,1,4-5,7-10H2/t12?,13?,14-,18+,19+/m0/s1
InChIKeyMMJBGFSQQGPPEL-NXJRWQBPSA-N
XLogP2.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol with MolForge

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Related Compounds

(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720461
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4R,4aR,7R,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 54312310
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 88989127
(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aR,7S,7aR,12bS)-3-(3-methylbut-2-enyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 15102404
(4S,7aS,12bR)-3-(1-cyclopropylethyl)-7-fluoro-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720456

Frequently Asked Questions

What is the IUPAC name of (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The IUPAC name of (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 138719855) is (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.
What is the SMILES notation for (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The canonical SMILES for (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(F)CCC3[C@@H]1C5.
What is the InChIKey of (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The InChIKey is MMJBGFSQQGPPEL-NXJRWQBPSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-2-8-21-9-7-19-12-4-5-13(20)18(19)23-17-15(22)6-3-11(16(17)19)10-14(12)21/h2-3,6,12-14,18,22H,1,4-5,7-10H2/t12?,13?,14-,18+,19+/m0/s1.
What are the key properties of (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 315.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 138719855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).