7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]

C18H22FNO4 — CID 167530513

IUPAC7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
SMILESFc1ccccc1N1COOC2(OOC1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H22FNO4/c19-16-3-1-2-4-17(16)20-10-21-23-18(24-22-11-20)14-6-12-5-13(8-14)9-15(18)7-12/h1-4,12-15H,5-11H2
InChIKeyUIOGRYVVLSTMRA-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.61
Rot. Bonds1

About 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]

7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] (PubChem CID 167530513) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane].

Molecular Properties

Compound Name7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
PubChem CID167530513
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
SMILESFc1ccccc1N1COOC2(OOC1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H22FNO4/c19-16-3-1-2-4-17(16)20-10-21-23-18(24-22-11-20)14-6-12-5-13(8-14)9-15(18)7-12/h1-4,12-15H,5-11H2
InChIKeyUIOGRYVVLSTMRA-UHFFFAOYSA-N
XLogP3.61
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

7'-(4-Fluorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139204671
(1s,4r)-10-(4-Fluorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139600052
7-(4-Methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
CID 139204673
7'-(4-Chlorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 155814032
7'-(3-Chlorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 155817066
(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204674
(1s,4r)-10-(3-Fluorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139600054
7'-(2-Methylphenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 155806114
(2R,5S)-10-(2-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 154699255
6'-Phenylspiro[adamantane-2,2'-[1,3,4,8,6]tetraoxazocane]
CID 139204679

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The IUPAC name of 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] (CID 167530513) is 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane].
What is the SMILES notation for 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The canonical SMILES for 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] is Fc1ccccc1N1COOC2(OOC1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The InChIKey is UIOGRYVVLSTMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c19-16-3-1-2-4-17(16)20-10-21-23-18(24-22-11-20)14-6-12-5-13(8-14)9-15(18)7-12/h1-4,12-15H,5-11H2.
What are the key properties of 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] has a molecular weight of 335.38 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] is sourced from PubChem (CID 167530513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).