3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane

C17H26F2N2 — CID 82926547

IUPAC3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2ccc(F)c(F)c2)C(C)CCN1
InChIInChI=1S/C17H26F2N2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-5-6-15(18)16(19)9-14/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3
InChIKeyAGGYFTREDRXAEQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.56
Rot. Bonds4

About 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane

3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane (PubChem CID 82926547) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
PubChem CID82926547
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC Name3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2ccc(F)c(F)c2)C(C)CCN1
InChIInChI=1S/C17H26F2N2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-5-6-15(18)16(19)9-14/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3
InChIKeyAGGYFTREDRXAEQ-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870557
1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
CID 82924524
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64871546
3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 102620786
3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
CID 64870751
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
CID 64870754
5-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-2-methylpiperazine
CID 105410061
2-butan-2-yl-1-[(3,4-difluorophenyl)methyl]piperazine
CID 82924877
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370
(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 162420385
1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 64869413
3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
CID 64871545

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane (CID 82926547) is 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane is CCC(C)C1CN(Cc2ccc(F)c(F)c2)C(C)CCN1.
What is the InChIKey of 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane?
The InChIKey is AGGYFTREDRXAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-5-6-15(18)16(19)9-14/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane?
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane has a molecular weight of 296.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 82926547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).