3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane

C15H21FN2 — CID 64945068

IUPAC3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(c2ccc(F)cc2)CCCN1
InChIInChI=1S/C15H21FN2/c1-15(12-3-4-12)11-18(10-2-9-17-15)14-7-5-13(16)6-8-14/h5-8,12,17H,2-4,9-11H2,1H3
InChIKeyUFPMEQMHNAAXEU-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.79
Rot. Bonds2

About 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane

3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane (PubChem CID 64945068) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane
PubChem CID64945068
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(c2ccc(F)cc2)CCCN1
InChIInChI=1S/C15H21FN2/c1-15(12-3-4-12)11-18(10-2-9-17-15)14-7-5-13(16)6-8-14/h5-8,12,17H,2-4,9-11H2,1H3
InChIKeyUFPMEQMHNAAXEU-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
CID 64944731
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
CID 83081044
3-cyclopropyl-1-(3,5-dimethylphenyl)-3-methyl-1,4-diazepane
CID 64943908
3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
CID 64943759
3-cyclopropyl-1-(3,4-dimethylphenyl)-3-methylpiperazine
CID 64923831
3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
CID 115379292
1-(2-bromo-4-fluorophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924308
5-cyclopropyl-1-(4-fluorophenyl)-5-methyl-2-propan-2-ylpiperazine
CID 64931009
3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane
CID 64943180
1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64942415
3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
CID 64950782
3-cyclopropyl-1-(4-methoxy-3-methylphenyl)-3-methylpiperazine
CID 64926348

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane (CID 64945068) is 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane is CC1(C2CC2)CN(c2ccc(F)cc2)CCCN1.
What is the InChIKey of 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane?
The InChIKey is UFPMEQMHNAAXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-15(12-3-4-12)11-18(10-2-9-17-15)14-7-5-13(16)6-8-14/h5-8,12,17H,2-4,9-11H2,1H3.
What are the key properties of 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane?
3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane has a molecular weight of 248.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 64945068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).