(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

C22H28FNO2 — CID 138720456

About (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

(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 (PubChem CID 138720456) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 138720456
• Molecular Formula: C22H28FNO2
• Molecular Weight: 357.47 g/mol
• Exact Mass: 357.21
• IUPAC Name: (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
• SMILES: COc1ccc2c3c1O[C@@H]1C(F)CCC4[C@H](C2)N(C(C)C2CC2)CC[C@]341
• InChI: InChI=1S/C22H28FNO2/c1-12(13-3-4-13)24-10-9-22-15-6-7-16(23)21(22)26-20-18(25-2)8-5-14(19(20)22)11-17(15)24/h5,8,12-13,15-17,21H,3-4,6-7,9-11H2,1-2H3/t12?,15?,16?,17-,21+,22+/m0/s1
• InChIKey: CJQYQLSXBBRKEU-PZZJYUFHSA-N
• XLogP: 3.87
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.47
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc2c3c1O[C@@H]1C(F)CCC4[C@H](C2)N(C(C)C2CC2)CC[C@]341.

What is the InChIKey of (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?

The InChIKey is CJQYQLSXBBRKEU-PZZJYUFHSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-12(13-3-4-13)24-10-9-22-15-6-7-16(23)21(22)26-20-18(25-2)8-5-14(19(20)22)11-17(15)24/h5,8,12-13,15-17,21H,3-4,6-7,9-11H2,1-2H3/t12?,15?,16?,17-,21+,22+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 357.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 138720456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).