(Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine

C16H24FN3 — CID 142416695

IUPAC(Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine
SMILESC/C(CN)=C(/F)CNCC1CC2=C(C=CCC=C2)CN1
InChIInChI=1S/C16H24FN3/c1-12(8-18)16(17)11-19-10-15-7-13-5-3-2-4-6-14(13)9-20-15/h3-6,15,19-20H,2,7-11,18H2,1H3/b16-12-
InChIKeyKWDHIUZFKZOTIS-VBKFSLOCSA-N
MW277.39 g/mol
LogP1.95
Rot. Bonds5

About (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine

(Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine (PubChem CID 142416695) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine
PubChem CID142416695
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name(Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine
SMILESC/C(CN)=C(/F)CNCC1CC2=C(C=CCC=C2)CN1
InChIInChI=1S/C16H24FN3/c1-12(8-18)16(17)11-19-10-15-7-13-5-3-2-4-6-14(13)9-20-15/h3-6,15,19-20H,2,7-11,18H2,1H3/b16-12-
InChIKeyKWDHIUZFKZOTIS-VBKFSLOCSA-N
XLogP1.95
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine?
The IUPAC name of (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine (CID 142416695) is (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine.
What is the SMILES notation for (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine?
The canonical SMILES for (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine is C/C(CN)=C(/F)CNCC1CC2=C(C=CCC=C2)CN1.
What is the InChIKey of (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine?
The InChIKey is KWDHIUZFKZOTIS-VBKFSLOCSA-N. The full InChI is InChI=1S/C16H24FN3/c1-12(8-18)16(17)11-19-10-15-7-13-5-3-2-4-6-14(13)9-20-15/h3-6,15,19-20H,2,7-11,18H2,1H3/b16-12-.
What are the key properties of (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine?
(Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine has a molecular weight of 277.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 142416695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).