1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane

C27H30ClFN2O2 — CID 20968855

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCOc1ccc(OC)c(C2N(Cc3ccc(C)cc3)CCCN2Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C27H30ClFN2O2/c1-19-8-10-20(11-9-19)17-30-14-5-15-31(18-23-24(28)6-4-7-25(23)29)27(30)22-16-21(32-2)12-13-26(22)33-3/h4,6-13,16,27H,5,14-15,17-18H2,1-3H3
InChIKeyWHJSZFLPPRRIMV-UHFFFAOYSA-N
MW469.00 g/mol
LogP6.21
Rot. Bonds7

About 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane

1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane (PubChem CID 20968855) has the molecular formula C27H30ClFN2O2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane
PubChem CID20968855
Molecular FormulaC27H30ClFN2O2
Molecular Weight469.00 g/mol
Exact Mass468.20
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCOc1ccc(OC)c(C2N(Cc3ccc(C)cc3)CCCN2Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C27H30ClFN2O2/c1-19-8-10-20(11-9-19)17-30-14-5-15-31(18-23-24(28)6-4-7-25(23)29)27(30)22-16-21(32-2)12-13-26(22)33-3/h4,6-13,16,27H,5,14-15,17-18H2,1-3H3
InChIKeyWHJSZFLPPRRIMV-UHFFFAOYSA-N
XLogP6.21
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane
CID 15994936
(2S)-2-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3-diazinane
CID 92569496
2-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3-diazinane
CID 20857150
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
3-[(2,6-difluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3752592
2-bromo-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 104707422
(1S)-1-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232027
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2,5-dimethoxyphenyl)pyridazin-3-one
CID 7671894
1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane
CID 1040090
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 30980101
2-(2-chloro-6-fluorophenyl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33078304
2-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 63535348

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane (CID 20968855) is 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane is COc1ccc(OC)c(C2N(Cc3ccc(C)cc3)CCCN2Cc2c(F)cccc2Cl)c1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The InChIKey is WHJSZFLPPRRIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O2/c1-19-8-10-20(11-9-19)17-30-14-5-15-31(18-23-24(28)6-4-7-25(23)29)27(30)22-16-21(32-2)12-13-26(22)33-3/h4,6-13,16,27H,5,14-15,17-18H2,1-3H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane?
1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane has a molecular weight of 469.00 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 20968855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).