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

C19H24FN5O2 — CID 56870805

IUPAC4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)Cn2cncn2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O2/c1-14(2)17-10-23(19(27)11-24-13-21-12-22-24)8-7-18(26)25(17)9-15-3-5-16(20)6-4-15/h3-6,12-14,17H,7-11H2,1-2H3
InChIKeyQJDXCCQWHBYIRC-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.70
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one (PubChem CID 56870805) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
PubChem CID56870805
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)Cn2cncn2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O2/c1-14(2)17-10-23(19(27)11-24-13-21-12-22-24)8-7-18(26)25(17)9-15-3-5-16(20)6-4-15/h3-6,12-14,17H,7-11H2,1-2H3
InChIKeyQJDXCCQWHBYIRC-UHFFFAOYSA-N
XLogP1.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one (CID 56870805) is 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one is CC(C)C1CN(C(=O)Cn2cncn2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one?
The InChIKey is QJDXCCQWHBYIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-14(2)17-10-23(19(27)11-24-13-21-12-22-24)8-7-18(26)25(17)9-15-3-5-16(20)6-4-15/h3-6,12-14,17H,7-11H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one has a molecular weight of 373.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56870805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).