3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane

C15H20F2N2 — CID 64869739

IUPAC3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCNC(C3CC3)C2)c(F)c1
InChIInChI=1S/C15H20F2N2/c16-13-5-4-12(14(17)8-13)9-19-7-1-6-18-15(10-19)11-2-3-11/h4-5,8,11,15,18H,1-3,6-7,9-10H2
InChIKeyWBMGTBAPCMKMEE-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.54
Rot. Bonds3

About 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane

3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane (PubChem CID 64869739) has the molecular formula C15H20F2N2 and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
PubChem CID64869739
Molecular FormulaC15H20F2N2
Molecular Weight266.33 g/mol
Exact Mass266.16
IUPAC Name3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCNC(C3CC3)C2)c(F)c1
InChIInChI=1S/C15H20F2N2/c16-13-5-4-12(14(17)8-13)9-19-7-1-6-18-15(10-19)11-2-3-11/h4-5,8,11,15,18H,1-3,6-7,9-10H2
InChIKeyWBMGTBAPCMKMEE-UHFFFAOYSA-N
XLogP2.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]piperazine
CID 64832815
3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 105375757
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870330
3-cyclopropyl-1-[(2,5-difluorophenyl)methyl]piperazine
CID 64833211
1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64871121
(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-2-methylpiperazine
CID 64859705
(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887190
1-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 102616953
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63762828
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-2-ylpiperidine
CID 63259218
5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-2,2-dimethylpiperazine
CID 64861102

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane (CID 64869739) is 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane is Fc1ccc(CN2CCCNC(C3CC3)C2)c(F)c1.
What is the InChIKey of 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane?
The InChIKey is WBMGTBAPCMKMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2/c16-13-5-4-12(14(17)8-13)9-19-7-1-6-18-15(10-19)11-2-3-11/h4-5,8,11,15,18H,1-3,6-7,9-10H2.
What are the key properties of 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane?
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane has a molecular weight of 266.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64869739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).