(4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C18H21NO3 — CID 59666718

About (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 59666718) has the molecular formula C18H21NO3 and a molecular weight of 305.41 g/mol. Its IUPAC name is (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

• Compound Name: (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• PubChem CID: 59666718
• Molecular Formula: C18H21NO3
• Molecular Weight: 305.41 g/mol
• Exact Mass: 305.19
• IUPAC Name: (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES: [2H]c1c([2H])c(OC)c2c3c1C[C@H]1N(C)CC[C@@]34C([2H])(O2)C(=O)C([2H])([2H])C[C@@]14[2H]
• InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17?,18-/m0/s1/i3D,5D2,6D,11D,17D
• InChIKey: LLPOLZWFYMWNKH-IFTLNFDQSA-N
• XLogP: 1.93
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.41
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The IUPAC name of (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 59666718) is (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

What is the SMILES notation for (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The canonical SMILES for (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is [2H]c1c([2H])c(OC)c2c3c1C[C@H]1N(C)CC[C@@]34C([2H])(O2)C(=O)C([2H])([2H])C[C@@]14[2H].

What is the InChIKey of (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The InChIKey is LLPOLZWFYMWNKH-IFTLNFDQSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17?,18-/m0/s1/i3D,5D2,6D,11D,17D.

What are the key properties of (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

(4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 305.41 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 59666718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).