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

C14H16F2N2O2 — CID 64882658

IUPAC1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(Cc2ccc(F)cc2F)C1=O
InChIInChI=1S/C14H16F2N2O2/c1-2-12-14(20)18(6-5-13(19)17-12)8-9-3-4-10(15)7-11(9)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,19)
InChIKeyOMGFSXOZNWQHOQ-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.59
Rot. Bonds3

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

1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione (PubChem CID 64882658) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
PubChem CID64882658
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(Cc2ccc(F)cc2F)C1=O
InChIInChI=1S/C14H16F2N2O2/c1-2-12-14(20)18(6-5-13(19)17-12)8-9-3-4-10(15)7-11(9)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,19)
InChIKeyOMGFSXOZNWQHOQ-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione (CID 64882658) is 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(Cc2ccc(F)cc2F)C1=O.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione?
The InChIKey is OMGFSXOZNWQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c1-2-12-14(20)18(6-5-13(19)17-12)8-9-3-4-10(15)7-11(9)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,19).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione?
1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione has a molecular weight of 282.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).