3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane

C14H22FN3 — CID 114084807

IUPAC3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2cncc(F)c2)CCCN1
InChIInChI=1S/C14H22FN3/c1-3-14(2)11-18(6-4-5-17-14)10-12-7-13(15)9-16-8-12/h7-9,17H,3-6,10-11H2,1-2H3
InChIKeyAXHYQKMLAPFNHT-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.18
Rot. Bonds3

About 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane

3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 114084807) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane
PubChem CID114084807
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2cncc(F)c2)CCCN1
InChIInChI=1S/C14H22FN3/c1-3-14(2)11-18(6-4-5-17-14)10-12-7-13(15)9-16-8-12/h7-9,17H,3-6,10-11H2,1-2H3
InChIKeyAXHYQKMLAPFNHT-UHFFFAOYSA-N
XLogP2.18
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Rivanicline
CID 5310967
3-(Methylaminomethyl)pyridine
CID 88393
N-(4-Fluorophenyl)-3-pyridinemethanamine
CID 645683
3-(4,5-Dihydro-1H-pyrrol-2-yl)pyridine
CID 68282
Methyl[1-(pyridin-3-yl)ethyl]amine
CID 16778481
1-[(Pyridin-3-yl)methyl]piperazine
CID 156975
Pyridin-3-ylmethyl-(3,7,11-trimethyl-dodeca-2,6,10-trienyl)-amine
CID 10358175
4-Penten-2-amine, N-methyl-5-(3-pyridinyl)-, (2S,4E)-
CID 9834107
(2-Amino-1-(3-pyridyl)ethyl)dimethylamine
CID 3864338
1-(5-Cyclopropyl-3-pyridinyl)-1,4-diazepane
CID 11564773
(1S,5S)-3-(5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 23634788
(1S,5R)-6-(5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 23635159

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane (CID 114084807) is 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane is CCC1(C)CN(Cc2cncc(F)c2)CCCN1.
What is the InChIKey of 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is AXHYQKMLAPFNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-3-14(2)11-18(6-4-5-17-14)10-12-7-13(15)9-16-8-12/h7-9,17H,3-6,10-11H2,1-2H3.
What are the key properties of 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane?
3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 251.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 114084807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).