1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane

C17H27FN2 — CID 105375765

IUPAC1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2cc(F)ccc2C)C(C)CCN1
InChIInChI=1S/C17H27FN2/c1-4-5-17-12-20(14(3)8-9-19-17)11-15-10-16(18)7-6-13(15)2/h6-7,10,14,17,19H,4-5,8-9,11-12H2,1-3H3
InChIKeyMHWVAQHARNIYAT-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.49
Rot. Bonds4

About 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane

1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane (PubChem CID 105375765) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
PubChem CID105375765
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2cc(F)ccc2C)C(C)CCN1
InChIInChI=1S/C17H27FN2/c1-4-5-17-12-20(14(3)8-9-19-17)11-15-10-16(18)7-6-13(15)2/h6-7,10,14,17,19H,4-5,8-9,11-12H2,1-3H3
InChIKeyMHWVAQHARNIYAT-UHFFFAOYSA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 114934653
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
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869391
1-[(2,5-difluorophenyl)methyl]-2-propan-2-yl-5-propylpiperazine
CID 64839165
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
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-[(2,4-difluorophenyl)methyl]-2-ethyl-5-propylpiperazine
CID 64845383
1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
CID 82924524
1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpiperazine
CID 64846377

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane (CID 105375765) is 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane is CCCC1CN(Cc2cc(F)ccc2C)C(C)CCN1.
What is the InChIKey of 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
The InChIKey is MHWVAQHARNIYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-4-5-17-12-20(14(3)8-9-19-17)11-15-10-16(18)7-6-13(15)2/h6-7,10,14,17,19H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane?
1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane has a molecular weight of 278.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane is sourced from PubChem (CID 105375765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).