4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one

C15H22FN3O — CID 65366585

IUPAC4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
SMILESCC(C)NCc1cc(F)ccc1N1CCCNC(=O)C1
InChIInChI=1S/C15H22FN3O/c1-11(2)18-9-12-8-13(16)4-5-14(12)19-7-3-6-17-15(20)10-19/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3,(H,17,20)
InChIKeyNNLZDMGQCHNEJO-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.65
Rot. Bonds4

About 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one

4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one (PubChem CID 65366585) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
PubChem CID65366585
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
SMILESCC(C)NCc1cc(F)ccc1N1CCCNC(=O)C1
InChIInChI=1S/C15H22FN3O/c1-11(2)18-9-12-8-13(16)4-5-14(12)19-7-3-6-17-15(20)10-19/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3,(H,17,20)
InChIKeyNNLZDMGQCHNEJO-UHFFFAOYSA-N
XLogP1.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one (CID 65366585) is 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one is CC(C)NCc1cc(F)ccc1N1CCCNC(=O)C1.
What is the InChIKey of 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one?
The InChIKey is NNLZDMGQCHNEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-11(2)18-9-12-8-13(16)4-5-14(12)19-7-3-6-17-15(20)10-19/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3,(H,17,20).
What are the key properties of 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one?
4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one has a molecular weight of 279.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).