3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride

C25H28ClFN4O3 — CID 68551968

IUPAC3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
SMILESCl.O=c1ccc2ccc(F)c3c2n1CC3CN1CCN(CCc2cc3c(cn2)OCCO3)CC1
InChIInChI=1S/C25H27FN4O3.ClH/c26-20-3-1-17-2-4-23(31)30-16-18(24(20)25(17)30)15-29-9-7-28(8-10-29)6-5-19-13-21-22(14-27-19)33-12-11-32-21;/h1-4,13-14,18H,5-12,15-16H2;1H
InChIKeyZGGIWYVTWAPKMZ-UHFFFAOYSA-N
MW486.98 g/mol
LogP2.69
Rot. Bonds5

About 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride

3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride (PubChem CID 68551968) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride.

Molecular Properties

Compound Name3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
PubChem CID68551968
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
SMILESCl.O=c1ccc2ccc(F)c3c2n1CC3CN1CCN(CCc2cc3c(cn2)OCCO3)CC1
InChIInChI=1S/C25H27FN4O3.ClH/c26-20-3-1-17-2-4-23(31)30-16-18(24(20)25(17)30)15-29-9-7-28(8-10-29)6-5-19-13-21-22(14-27-19)33-12-11-32-21;/h1-4,13-14,18H,5-12,15-16H2;1H
InChIKeyZGGIWYVTWAPKMZ-UHFFFAOYSA-N
XLogP2.69
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride?
The IUPAC name of 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride (CID 68551968) is 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride.
What is the SMILES notation for 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride?
The canonical SMILES for 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride is Cl.O=c1ccc2ccc(F)c3c2n1CC3CN1CCN(CCc2cc3c(cn2)OCCO3)CC1.
What is the InChIKey of 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride?
The InChIKey is ZGGIWYVTWAPKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3.ClH/c26-20-3-1-17-2-4-23(31)30-16-18(24(20)25(17)30)15-29-9-7-28(8-10-29)6-5-19-13-21-22(14-27-19)33-12-11-32-21;/h1-4,13-14,18H,5-12,15-16H2;1H.
What are the key properties of 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride?
3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride has a molecular weight of 486.98 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)ethyl]piperazin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride is sourced from PubChem (CID 68551968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).