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

C20H23NO2 — CID 90011047

IUPAC(4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1C(CC2CC2)C[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)C1O5
InChIInChI=1S/C20H23NO2/c22-18-13(8-11-4-5-11)9-14-15-10-12-2-1-3-16-17(12)20(14,6-7-21-15)19(18)23-16/h1-3,11,13-15,19,21H,4-10H2/t13?,14-,15+,19?,20-/m0/s1
InChIKeyKOIWDOOOOZTATM-LDXROWBESA-N
MW309.41 g/mol
LogP2.61
Rot. Bonds2

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

(4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 90011047) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID90011047
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1C(CC2CC2)C[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)C1O5
InChIInChI=1S/C20H23NO2/c22-18-13(8-11-4-5-11)9-14-15-10-12-2-1-3-16-17(12)20(14,6-7-21-15)19(18)23-16/h1-3,11,13-15,19,21H,4-10H2/t13?,14-,15+,19?,20-/m0/s1
InChIKeyKOIWDOOOOZTATM-LDXROWBESA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 90011047) is (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is O=C1C(CC2CC2)C[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)C1O5.
What is the InChIKey of (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is KOIWDOOOOZTATM-LDXROWBESA-N. The full InChI is InChI=1S/C20H23NO2/c22-18-13(8-11-4-5-11)9-14-15-10-12-2-1-3-16-17(12)20(14,6-7-21-15)19(18)23-16/h1-3,11,13-15,19,21H,4-10H2/t13?,14-,15+,19?,20-/m0/s1.
What are the key properties of (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 309.41 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 90011047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).