1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione

C15H19FN2O2 — CID 81109500

IUPAC1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(c2ccccc2)C(=O)N1CCCF
InChIInChI=1S/C15H19FN2O2/c1-11-10-13(19)17-14(12-6-3-2-4-7-12)15(20)18(11)9-5-8-16/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,17,19)
InChIKeyPGLJQYBCJLKIBT-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.82
Rot. Bonds4

About 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione

1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione (PubChem CID 81109500) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione
PubChem CID81109500
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(c2ccccc2)C(=O)N1CCCF
InChIInChI=1S/C15H19FN2O2/c1-11-10-13(19)17-14(12-6-3-2-4-7-12)15(20)18(11)9-5-8-16/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,17,19)
InChIKeyPGLJQYBCJLKIBT-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione (CID 81109500) is 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione is CC1CC(=O)NC(c2ccccc2)C(=O)N1CCCF.
What is the InChIKey of 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione?
The InChIKey is PGLJQYBCJLKIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-11-10-13(19)17-14(12-6-3-2-4-7-12)15(20)18(11)9-5-8-16/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,17,19).
What are the key properties of 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione?
1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione has a molecular weight of 278.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 81109500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).