1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane

C17H25FN2 — CID 119033529

IUPAC1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane
SMILESCCN1CCCN(C2CCCc3ccc(F)cc32)CC1
InChIInChI=1S/C17H25FN2/c1-2-19-9-4-10-20(12-11-19)17-6-3-5-14-7-8-15(18)13-16(14)17/h7-8,13,17H,2-6,9-12H2,1H3
InChIKeyFMMRWUFINWJQEN-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.23
Rot. Bonds2

About 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane

1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane (PubChem CID 119033529) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane
PubChem CID119033529
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane
SMILESCCN1CCCN(C2CCCc3ccc(F)cc32)CC1
InChIInChI=1S/C17H25FN2/c1-2-19-9-4-10-20(12-11-19)17-6-3-5-14-7-8-15(18)13-16(14)17/h7-8,13,17H,2-6,9-12H2,1H3
InChIKeyFMMRWUFINWJQEN-UHFFFAOYSA-N
XLogP3.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane?
The IUPAC name of 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane (CID 119033529) is 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane.
What is the SMILES notation for 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane?
The canonical SMILES for 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane is CCN1CCCN(C2CCCc3ccc(F)cc32)CC1.
What is the InChIKey of 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane?
The InChIKey is FMMRWUFINWJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-2-19-9-4-10-20(12-11-19)17-6-3-5-14-7-8-15(18)13-16(14)17/h7-8,13,17H,2-6,9-12H2,1H3.
What are the key properties of 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane?
1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane has a molecular weight of 276.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane is sourced from PubChem (CID 119033529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).