(7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C17H16FNO — CID 59130415

IUPAC(7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCN1CCC23C4=CC=C(F)[C@@H]2Oc2cccc(c23)CC41
InChIInChI=1S/C17H16FNO/c1-19-8-7-17-11-5-6-12(18)16(17)20-14-4-2-3-10(15(14)17)9-13(11)19/h2-6,13,16H,7-9H2,1H3/t13?,16-,17?/m0/s1
InChIKeyANLOQYAYAHXHOO-PWZRNIHTSA-N
MW269.32 g/mol
LogP2.74
Rot. Bonds

About (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 59130415) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID59130415
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name(7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCN1CCC23C4=CC=C(F)[C@@H]2Oc2cccc(c23)CC41
InChIInChI=1S/C17H16FNO/c1-19-8-7-17-11-5-6-12(18)16(17)20-14-4-2-3-10(15(14)17)9-13(11)19/h2-6,13,16H,7-9H2,1H3/t13?,16-,17?/m0/s1
InChIKeyANLOQYAYAHXHOO-PWZRNIHTSA-N
XLogP2.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 153285875
(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58049290
[(7aR)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 66597839
[(4R,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 58296563
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane
CID 145410413
(7aR,12bS)-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58136191
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
(4R,4aR,7aR,12bS)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 90668598
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
(4R,7aS,12bS)-3,7-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol;ethane-1,2-diol
CID 161378809

Frequently Asked Questions

What is the IUPAC name of (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 59130415) is (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is CN1CCC23C4=CC=C(F)[C@@H]2Oc2cccc(c23)CC41.
What is the InChIKey of (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is ANLOQYAYAHXHOO-PWZRNIHTSA-N. The full InChI is InChI=1S/C17H16FNO/c1-19-8-7-17-11-5-6-12(18)16(17)20-14-4-2-3-10(15(14)17)9-13(11)19/h2-6,13,16H,7-9H2,1H3/t13?,16-,17?/m0/s1.
What are the key properties of (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 269.32 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 59130415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).