1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione

C15H19FN2O2 — CID 64883719

IUPAC1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H19FN2O2/c1-10(2)14-15(20)18(8-7-13(19)17-14)9-11-3-5-12(16)6-4-11/h3-6,10,14H,7-9H2,1-2H3,(H,17,19)
InChIKeySILFGZWPUJYGBU-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.70
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione

1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64883719) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64883719
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H19FN2O2/c1-10(2)14-15(20)18(8-7-13(19)17-14)9-11-3-5-12(16)6-4-11/h3-6,10,14H,7-9H2,1-2H3,(H,17,19)
InChIKeySILFGZWPUJYGBU-UHFFFAOYSA-N
XLogP1.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-((3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 10450114
(3r)-4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-3-(2,2,2-Trifluoroethyl)-1,4-Diazepan-2-One
CID 11592154
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-tert-butyl-3-methyl-1,4-diazepan-2-one
CID 10318743
Smac peptido-mimetic 1
CID 11200722
(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one
CID 11210511
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
CID 11236208
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
CID 11270889
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,7-dimethyl-1,4-diazepan-2-one
CID 11417008
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 11475797
5-Methyl diazepanone 13b
CID 21045424

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 64883719) is 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is SILFGZWPUJYGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-10(2)14-15(20)18(8-7-13(19)17-14)9-11-3-5-12(16)6-4-11/h3-6,10,14H,7-9H2,1-2H3,(H,17,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 278.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).