1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one

C14H20FN3O — CID 63002709

IUPAC1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one
SMILESCNC(C)c1cc(F)ccc1N1CCNC(=O)CC1
InChIInChI=1S/C14H20FN3O/c1-10(16-2)12-9-11(15)3-4-13(12)18-7-5-14(19)17-6-8-18/h3-4,9-10,16H,5-8H2,1-2H3,(H,17,19)
InChIKeyCMGMTMDTTLIRMY-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.43
Rot. Bonds3

About 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one

1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one (PubChem CID 63002709) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one
PubChem CID63002709
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one
SMILESCNC(C)c1cc(F)ccc1N1CCNC(=O)CC1
InChIInChI=1S/C14H20FN3O/c1-10(16-2)12-9-11(15)3-4-13(12)18-7-5-14(19)17-6-8-18/h3-4,9-10,16H,5-8H2,1-2H3,(H,17,19)
InChIKeyCMGMTMDTTLIRMY-UHFFFAOYSA-N
XLogP1.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one (CID 63002709) is 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one is CNC(C)c1cc(F)ccc1N1CCNC(=O)CC1.
What is the InChIKey of 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one?
The InChIKey is CMGMTMDTTLIRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-10(16-2)12-9-11(15)3-4-13(12)18-7-5-14(19)17-6-8-18/h3-4,9-10,16H,5-8H2,1-2H3,(H,17,19).
What are the key properties of 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one?
1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one has a molecular weight of 265.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63002709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).