[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C25H24FN7O — CID 141432830

IUPAC[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc(-c4cccc(F)c4)cn3)CC2)c1
InChIInChI=1S/C25H24FN7O/c1-18-6-7-23(33-29-8-9-30-33)22(14-18)24(34)31-10-3-11-32(13-12-31)25-27-16-20(17-28-25)19-4-2-5-21(26)15-19/h2,4-9,14-17H,3,10-13H2,1H3
InChIKeyWYSMTBLPZJXODT-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.52
Rot. Bonds4

About [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 141432830) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID141432830
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc(-c4cccc(F)c4)cn3)CC2)c1
InChIInChI=1S/C25H24FN7O/c1-18-6-7-23(33-29-8-9-30-33)22(14-18)24(34)31-10-3-11-32(13-12-31)25-27-16-20(17-28-25)19-4-2-5-21(26)15-19/h2,4-9,14-17H,3,10-13H2,1H3
InChIKeyWYSMTBLPZJXODT-UHFFFAOYSA-N
XLogP3.52
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432826
[5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone
CID 143688626
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555
[4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 163419343
[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
CID 134279196
[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964936
[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964000
[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57389211

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 141432830) is [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc(-c4cccc(F)c4)cn3)CC2)c1.
What is the InChIKey of [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WYSMTBLPZJXODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-18-6-7-23(33-29-8-9-30-33)22(14-18)24(34)31-10-3-11-32(13-12-31)25-27-16-20(17-28-25)19-4-2-5-21(26)15-19/h2,4-9,14-17H,3,10-13H2,1H3.
What are the key properties of [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 457.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 141432830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).