3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione

C16H21FN2O2 — CID 105375827

IUPAC3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(Cc2cc(F)ccc2C)C1=O
InChIInChI=1S/C16H21FN2O2/c1-4-16(3)15(21)19(8-7-14(20)18-16)10-12-9-13(17)6-5-11(12)2/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,20)
InChIKeyYXCKLWDACWQAIA-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.15
Rot. Bonds3

About 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione

3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 105375827) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
PubChem CID105375827
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(Cc2cc(F)ccc2C)C1=O
InChIInChI=1S/C16H21FN2O2/c1-4-16(3)15(21)19(8-7-14(20)18-16)10-12-9-13(17)6-5-11(12)2/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,20)
InChIKeyYXCKLWDACWQAIA-UHFFFAOYSA-N
XLogP2.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione (CID 105375827) is 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(Cc2cc(F)ccc2C)C1=O.
What is the InChIKey of 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is YXCKLWDACWQAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-4-16(3)15(21)19(8-7-14(20)18-16)10-12-9-13(17)6-5-11(12)2/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,20).
What are the key properties of 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 292.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 105375827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).