(4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C20H23NO2 — CID 67492760

IUPAC(4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5
InChIInChI=1S/C20H23NO2/c22-16-7-6-14-15-10-13-2-1-3-17-18(13)20(14,19(16)23-17)8-9-21(15)11-12-4-5-12/h1-3,12,14-15,19H,4-11H2/t14?,15-,19-,20+/m1/s1
InChIKeyWYFRGINYFOBUFE-YNSSGGETSA-N
MW309.41 g/mol
LogP2.70
Rot. Bonds2

About (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 67492760) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID67492760
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5
InChIInChI=1S/C20H23NO2/c22-16-7-6-14-15-10-13-2-1-3-17-18(13)20(14,19(16)23-17)8-9-21(15)11-12-4-5-12/h1-3,12,14-15,19H,4-11H2/t14?,15-,19-,20+/m1/s1
InChIKeyWYFRGINYFOBUFE-YNSSGGETSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(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
(4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
CID 141087659
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70357830
(4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile
CID 121267272
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10244840
(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161270394
(4R,4aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 53467757
(4R,4aR,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58443222
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68538309

Frequently Asked Questions

What is the IUPAC name of (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 67492760) is (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5.
What is the InChIKey of (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is WYFRGINYFOBUFE-YNSSGGETSA-N. The full InChI is InChI=1S/C20H23NO2/c22-16-7-6-14-15-10-13-2-1-3-17-18(13)20(14,19(16)23-17)8-9-21(15)11-12-4-5-12/h1-3,12,14-15,19H,4-11H2/t14?,15-,19-,20+/m1/s1.
What are the key properties of (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 309.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 67492760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).