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

C16H23FN2 — CID 105375757

IUPAC3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(F)cc1CN1CCCNC(C2CC2)C1
InChIInChI=1S/C16H23FN2/c1-12-3-6-15(17)9-14(12)10-19-8-2-7-18-16(11-19)13-4-5-13/h3,6,9,13,16,18H,2,4-5,7-8,10-11H2,1H3
InChIKeyWFHVCMZDUSZTRS-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.71
Rot. Bonds3

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

3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 105375757) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane
PubChem CID105375757
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(F)cc1CN1CCCNC(C2CC2)C1
InChIInChI=1S/C16H23FN2/c1-12-3-6-15(17)9-14(12)10-19-8-2-7-18-16(11-19)13-4-5-13/h3,6,9,13,16,18H,2,4-5,7-8,10-11H2,1H3
InChIKeyWFHVCMZDUSZTRS-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
CID 64869739
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870330
3-cyclopropyl-1-[(2,5-difluorophenyl)methyl]piperazine
CID 64833211
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]piperazine
CID 64832815
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 115970131
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 24904987
1-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 102616953
5-cyclopropyl-2-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 105375742
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435
5-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-2-propan-2-ylpiperazine
CID 105375744

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane (CID 105375757) is 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane is Cc1ccc(F)cc1CN1CCCNC(C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is WFHVCMZDUSZTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-12-3-6-15(17)9-14(12)10-19-8-2-7-18-16(11-19)13-4-5-13/h3,6,9,13,16,18H,2,4-5,7-8,10-11H2,1H3.
What are the key properties of 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane?
3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 262.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 105375757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).