3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline

C21H27FN4O2 — CID 177254021

IUPAC3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline
SMILESCc1ncc(CN2CCN(c3ccc(N)cc3F)CC2)c2c1OC(C)(C)OC2
InChIInChI=1S/C21H27FN4O2/c1-14-20-17(13-27-21(2,3)28-20)15(11-24-14)12-25-6-8-26(9-7-25)19-5-4-16(23)10-18(19)22/h4-5,10-11H,6-9,12-13,23H2,1-3H3
InChIKeyFHNSWUQOVDGXLX-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.08
Rot. Bonds3

About 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline

3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline (PubChem CID 177254021) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline
PubChem CID177254021
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline
SMILESCc1ncc(CN2CCN(c3ccc(N)cc3F)CC2)c2c1OC(C)(C)OC2
InChIInChI=1S/C21H27FN4O2/c1-14-20-17(13-27-21(2,3)28-20)15(11-24-14)12-25-6-8-26(9-7-25)19-5-4-16(23)10-18(19)22/h4-5,10-11H,6-9,12-13,23H2,1-3H3
InChIKeyFHNSWUQOVDGXLX-UHFFFAOYSA-N
XLogP3.08
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline (CID 177254021) is 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline is Cc1ncc(CN2CCN(c3ccc(N)cc3F)CC2)c2c1OC(C)(C)OC2.
What is the InChIKey of 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline?
The InChIKey is FHNSWUQOVDGXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14-20-17(13-27-21(2,3)28-20)15(11-24-14)12-25-6-8-26(9-7-25)19-5-4-16(23)10-18(19)22/h4-5,10-11H,6-9,12-13,23H2,1-3H3.
What are the key properties of 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline?
3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline has a molecular weight of 386.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 177254021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).