3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane

C17H26ClFN2 — CID 102620786

IUPAC3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2cc(F)ccc2Cl)C(C)CCN1
InChIInChI=1S/C17H26ClFN2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-9-15(19)5-6-16(14)18/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3
InChIKeyDIKPADJDMZOJBA-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.08
Rot. Bonds4

About 3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane

3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane (PubChem CID 102620786) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
PubChem CID102620786
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2cc(F)ccc2Cl)C(C)CCN1
InChIInChI=1S/C17H26ClFN2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-9-15(19)5-6-16(14)18/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3
InChIKeyDIKPADJDMZOJBA-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-2-ethylpiperazine
CID 102620685
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64871546
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870557
3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
CID 64870751
1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869391
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
CID 64870754
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpiperazine
CID 102620665
3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 105375654
1-[(2-chloro-5-fluorophenyl)methyl]-5-ethyl-2-propan-2-ylpiperazine
CID 102620651
5-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-2-methylpiperazine
CID 105410061
1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 105375765

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane (CID 102620786) is 3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane is CCC(C)C1CN(Cc2cc(F)ccc2Cl)C(C)CCN1.
What is the InChIKey of 3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The InChIKey is DIKPADJDMZOJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-4-12(2)17-11-21(13(3)7-8-20-17)10-14-9-15(19)5-6-16(14)18/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-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane has a molecular weight of 312.86 g/mol, XLogP of 4.08, 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-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 102620786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).