(3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C19H23NO2 — CID 10040293

IUPAC(3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1ccc2c(c1)CC[C@H]1CN(CCc3ccco3)C[C@@H]21
InChIInChI=1S/C19H23NO2/c1-21-17-6-7-18-14(11-17)4-5-15-12-20(13-19(15)18)9-8-16-3-2-10-22-16/h2-3,6-7,10-11,15,19H,4-5,8-9,12-13H2,1H3/t15-,19+/m0/s1
InChIKeyYXHUXVWWHRHLMX-HNAYVOBHSA-N
MW297.40 g/mol
LogP3.49
Rot. Bonds4

About (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

(3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 10040293) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID10040293
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1ccc2c(c1)CC[C@H]1CN(CCc3ccco3)C[C@@H]21
InChIInChI=1S/C19H23NO2/c1-21-17-6-7-18-14(11-17)4-5-15-12-20(13-19(15)18)9-8-16-3-2-10-22-16/h2-3,6-7,10-11,15,19H,4-5,8-9,12-13H2,1H3/t15-,19+/m0/s1
InChIKeyYXHUXVWWHRHLMX-HNAYVOBHSA-N
XLogP3.49
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole with MolForge

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Related Compounds

2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 85101194
(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 141001034
1-[2-(furan-2-yl)ethyl]-2-(6-methoxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine;hydrochloride
CID 67868052
N-(furan-2-ylmethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115510207
2-propyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-7-amine;hydrochloride
CID 161304245
1-deuterio-8-methoxy-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 142637622
7-methoxy-2-methyl-3-(3-phenylpropyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793364
2-(furan-2-ylmethylsulfanyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79247700
N-[1-(furan-2-yl)propan-2-yl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115510373
(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine
CID 102165764
(3R,4R)-1-(furan-2-ylmethyl)-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 10017636
N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide
CID 11454039

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 10040293) is (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is COc1ccc2c(c1)CC[C@H]1CN(CCc3ccco3)C[C@@H]21.
What is the InChIKey of (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is YXHUXVWWHRHLMX-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H23NO2/c1-21-17-6-7-18-14(11-17)4-5-15-12-20(13-19(15)18)9-8-16-3-2-10-22-16/h2-3,6-7,10-11,15,19H,4-5,8-9,12-13H2,1H3/t15-,19+/m0/s1.
What are the key properties of (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 297.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 10040293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).