4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C20H27FN4O — CID 56875684

IUPAC4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(Cc2cnn(C)c2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O/c1-15(2)19-14-24(12-17-10-22-23(3)11-17)9-8-20(26)25(19)13-16-4-6-18(21)7-5-16/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3
InChIKeyAYHAVNAHKJRKSS-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.82
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56875684) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56875684
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(Cc2cnn(C)c2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O/c1-15(2)19-14-24(12-17-10-22-23(3)11-17)9-8-20(26)25(19)13-16-4-6-18(21)7-5-16/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3
InChIKeyAYHAVNAHKJRKSS-UHFFFAOYSA-N
XLogP2.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56875684) is 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)C1CN(Cc2cnn(C)c2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is AYHAVNAHKJRKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-15(2)19-14-24(12-17-10-22-23(3)11-17)9-8-20(26)25(19)13-16-4-6-18(21)7-5-16/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 358.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56875684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).