7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one

C14H15F3N2O2 — CID 56819649

IUPAC7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(C(=O)CC(F)(F)F)CCN1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)9-13(21)19-7-6-18-12(20)8-11(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,20)
InChIKeyMEZSSGDBIHPTHA-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.03
Rot. Bonds2

About 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one

7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one (PubChem CID 56819649) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
PubChem CID56819649
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(C(=O)CC(F)(F)F)CCN1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)9-13(21)19-7-6-18-12(20)8-11(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,20)
InChIKeyMEZSSGDBIHPTHA-UHFFFAOYSA-N
XLogP2.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one?
The IUPAC name of 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one (CID 56819649) is 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one?
The canonical SMILES for 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one is O=C1CC(c2ccccc2)N(C(=O)CC(F)(F)F)CCN1.
What is the InChIKey of 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one?
The InChIKey is MEZSSGDBIHPTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)9-13(21)19-7-6-18-12(20)8-11(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,20).
What are the key properties of 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one?
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one has a molecular weight of 300.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56819649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).