5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane

C14H21FN2O — CID 54973435

IUPAC5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane
SMILESCCC1CCN(c2ccc(OC)c(F)c2)CCN1
InChIInChI=1S/C14H21FN2O/c1-3-11-6-8-17(9-7-16-11)12-4-5-14(18-2)13(15)10-12/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyIVWOTIUXBMCNBG-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.41
Rot. Bonds3

About 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane

5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane (PubChem CID 54973435) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane
PubChem CID54973435
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane
SMILESCCC1CCN(c2ccc(OC)c(F)c2)CCN1
InChIInChI=1S/C14H21FN2O/c1-3-11-6-8-17(9-7-16-11)12-4-5-14(18-2)13(15)10-12/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyIVWOTIUXBMCNBG-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
CID 67332275
3-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)piperazine
CID 64925235
3-ethyl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926350
1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane
CID 114263190
4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
CID 54973042
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
CID 114840926
3-ethyl-1-(3-fluoro-4-methylphenyl)piperazine
CID 64925990
1-but-1-en-2-yl-4-(3-fluoro-4-methoxyphenyl)piperazine
CID 70346613
1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 64943773
1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane
CID 91402062
(3S)-1-(3-cyclobutyloxy-4-methoxyphenyl)-3-(2-methylpropyl)piperazine
CID 58188990
(3R)-1-(3-ethyl-4-methoxyphenyl)-3-methylpiperazine
CID 70274970

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane (CID 54973435) is 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane is CCC1CCN(c2ccc(OC)c(F)c2)CCN1.
What is the InChIKey of 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane?
The InChIKey is IVWOTIUXBMCNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-3-11-6-8-17(9-7-16-11)12-4-5-14(18-2)13(15)10-12/h4-5,10-11,16H,3,6-9H2,1-2H3.
What are the key properties of 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane?
5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane has a molecular weight of 252.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 54973435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).