4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine

C13H20FN3 — CID 143483003

IUPAC4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine
SMILESCN1CCCN(C2=CCC(N)=CC=C2F)CC1
InChIInChI=1S/C13H20FN3/c1-16-7-2-8-17(10-9-16)13-6-4-11(15)3-5-12(13)14/h3,5-6H,2,4,7-10,15H2,1H3
InChIKeyZNEKZFUKFOPREU-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.61
Rot. Bonds1

About 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine

4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine (PubChem CID 143483003) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine
PubChem CID143483003
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine
SMILESCN1CCCN(C2=CCC(N)=CC=C2F)CC1
InChIInChI=1S/C13H20FN3/c1-16-7-2-8-17(10-9-16)13-6-4-11(15)3-5-12(13)14/h3,5-6H,2,4,7-10,15H2,1H3
InChIKeyZNEKZFUKFOPREU-UHFFFAOYSA-N
XLogP1.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine
CID 143599143
methanamine;1-[(E)-pent-2-en-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 144497300
12-Methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene
CID 122605718
ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine
CID 143028399
Ethane;4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine
CID 143483002
ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine
CID 153397405
2,5-Diazabicyclo[5.5.0]dodeca-1(12),7,10-triene;methane
CID 162272604
(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine
CID 143028400
1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4-diazepane
CID 143993533
(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine
CID 153397406
2,6-Diazabicyclo[5.5.0]dodeca-1(12),7,9-triene
CID 162270585
(5E,6Z)-6-ethylidene-5-propylidene-1,4-diazepane
CID 172245624

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine (CID 143483003) is 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine is CN1CCCN(C2=CCC(N)=CC=C2F)CC1.
What is the InChIKey of 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine?
The InChIKey is ZNEKZFUKFOPREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-16-7-2-8-17(10-9-16)13-6-4-11(15)3-5-12(13)14/h3,5-6H,2,4,7-10,15H2,1H3.
What are the key properties of 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine?
4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine has a molecular weight of 237.32 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143483003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).