1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane

C26H29FN2O — CID 15994936

IUPAC1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCOc1cccc(C2N(Cc3ccc(C)cc3)CCCN2Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H29FN2O/c1-20-7-9-21(10-8-20)18-28-15-4-16-29(19-22-11-13-24(27)14-12-22)26(28)23-5-3-6-25(17-23)30-2/h3,5-14,17,26H,4,15-16,18-19H2,1-2H3
InChIKeyOFDQZSOGACRMNV-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.55
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane

1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane (PubChem CID 15994936) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane
PubChem CID15994936
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCOc1cccc(C2N(Cc3ccc(C)cc3)CCCN2Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H29FN2O/c1-20-7-9-21(10-8-20)18-28-15-4-16-29(19-22-11-13-24(27)14-12-22)26(28)23-5-3-6-25(17-23)30-2/h3,5-14,17,26H,4,15-16,18-19H2,1-2H3
InChIKeyOFDQZSOGACRMNV-UHFFFAOYSA-N
XLogP5.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane (CID 15994936) is 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane is COc1cccc(C2N(Cc3ccc(C)cc3)CCCN2Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The InChIKey is OFDQZSOGACRMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-20-7-9-21(10-8-20)18-28-15-4-16-29(19-22-11-13-24(27)14-12-22)26(28)23-5-3-6-25(17-23)30-2/h3,5-14,17,26H,4,15-16,18-19H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane?
1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane has a molecular weight of 404.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 15994936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).