ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C32H47FN2O3 — CID 155742074

About ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 155742074) has the molecular formula C32H47FN2O3 and a molecular weight of 526.74 g/mol. Its IUPAC name is ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

• Compound Name: ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
• PubChem CID: 155742074
• Molecular Formula: C32H47FN2O3
• Molecular Weight: 526.74 g/mol
• Exact Mass: 526.36
• IUPAC Name: ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
• SMILES: C#CCOc1ccc2c(c1)CCCCC2.CC.COCC12CCN(CC1)CC2.Fc1ccccc1.NC=O
• InChI: InChI=1S/C14H16O.C9H17NO.C6H5F.C2H6.CH3NO/c1-2-10-15-14-9-8-12-6-4-3-5-7-13(12)11-14;1-11-8-9-2-5-10(6-3-9)7-4-9;7-6-4-2-1-3-5-6;1-2;2-1-3/h1,8-9,11H,3-7,10H2;2-8H2,1H3;1-5H;1-2H3;1H,(H2,2,3)
• InChIKey: SLQKEEGQXMJLEX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?

The IUPAC name of ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 155742074) is ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

What is the SMILES notation for ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?

The canonical SMILES for ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is C#CCOc1ccc2c(c1)CCCCC2.CC.COCC12CCN(CC1)CC2.Fc1ccccc1.NC=O.

What is the InChIKey of ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?

The InChIKey is SLQKEEGQXMJLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.C9H17NO.C6H5F.C2H6.CH3NO/c1-2-10-15-14-9-8-12-6-4-3-5-7-13(12)11-14;1-11-8-9-2-5-10(6-3-9)7-4-9;7-6-4-2-1-3-5-6;1-2;2-1-3/h1,8-9,11H,3-7,10H2;2-8H2,1H3;1-5H;1-2H3;1H,(H2,2,3).

What are the key properties of ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?

ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 526.74 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 155742074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).