1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane

C16H24F2N2 — CID 114934653

IUPAC1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2c(F)cccc2F)C(C)CCN1
InChIInChI=1S/C16H24F2N2/c1-3-5-13-10-20(12(2)8-9-19-13)11-14-15(17)6-4-7-16(14)18/h4,6-7,12-13,19H,3,5,8-11H2,1-2H3
InChIKeyPTISQQOUCFUDJK-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.32
Rot. Bonds4

About 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane

1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane (PubChem CID 114934653) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
PubChem CID114934653
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2c(F)cccc2F)C(C)CCN1
InChIInChI=1S/C16H24F2N2/c1-3-5-13-10-20(12(2)8-9-19-13)11-14-15(17)6-4-7-16(14)18/h4,6-7,12-13,19H,3,5,8-11H2,1-2H3
InChIKeyPTISQQOUCFUDJK-UHFFFAOYSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 64869413
1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 105375765
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
1-butyl-7-methyl-3-propyl-1,4-diazepane
CID 64870790
7-methyl-1-[(2-methyltetrazol-5-yl)methyl]-3-propyl-1,4-diazepane
CID 107056267
1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
CID 82924524
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
(2S)-1-[(2,6-difluorophenyl)methyl]-2-methylpiperidine
CID 870764
7-methyl-1-(2-propan-2-yloxyethyl)-3-propyl-1,4-diazepane
CID 64871391
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
1-[(2,6-difluorophenyl)methyl]-5-ethyl-2-propan-2-ylpiperazine
CID 114934592

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane (CID 114934653) is 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane is CCCC1CN(Cc2c(F)cccc2F)C(C)CCN1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The InChIKey is PTISQQOUCFUDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-3-5-13-10-20(12(2)8-9-19-13)11-14-15(17)6-4-7-16(14)18/h4,6-7,12-13,19H,3,5,8-11H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane has a molecular weight of 282.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane is sourced from PubChem (CID 114934653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).