(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone

C15H21FN2O — CID 114086778

IUPAC(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone
SMILESCc1cc(F)ccc1C(=O)N1CCCN(C)CC1C
InChIInChI=1S/C15H21FN2O/c1-11-9-13(16)5-6-14(11)15(19)18-8-4-7-17(3)10-12(18)2/h5-6,9,12H,4,7-8,10H2,1-3H3
InChIKeyVELIJCGZOWGKAL-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.30
Rot. Bonds1

About (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone

(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone (PubChem CID 114086778) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone
PubChem CID114086778
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone
SMILESCc1cc(F)ccc1C(=O)N1CCCN(C)CC1C
InChIInChI=1S/C15H21FN2O/c1-11-9-13(16)5-6-14(11)15(19)18-8-4-7-17(3)10-12(18)2/h5-6,9,12H,4,7-8,10H2,1-3H3
InChIKeyVELIJCGZOWGKAL-UHFFFAOYSA-N
XLogP2.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dimethylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877125
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
(4-bromo-3-methylphenyl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114086848
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 103820381
(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46999816
(2,4-dimethylpiperazin-1-yl)-(7-fluoro-2-methylquinolin-3-yl)methanone
CID 71877137
(2,4-dimethylpiperazin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 113233774
4-fluoro-2-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 112702652
(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114086775
1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone?
The IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone (CID 114086778) is (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone?
The canonical SMILES for (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone is Cc1cc(F)ccc1C(=O)N1CCCN(C)CC1C.
What is the InChIKey of (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone?
The InChIKey is VELIJCGZOWGKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-11-9-13(16)5-6-14(11)15(19)18-8-4-7-17(3)10-12(18)2/h5-6,9,12H,4,7-8,10H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone?
(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone has a molecular weight of 264.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 114086778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).