N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C22H24N4O3S — CID 2620669

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESc1cc2c(cc1Nc1nc(CN3CCOCC3)nc3sc4c(c13)CCC4)OCCO2
InChIInChI=1S/C22H24N4O3S/c1-2-15-18(3-1)30-22-20(15)21(24-19(25-22)13-26-6-8-27-9-7-26)23-14-4-5-16-17(12-14)29-11-10-28-16/h4-5,12H,1-3,6-11,13H2,(H,23,24,25)
InChIKeyGYVUQDRCFXZYSX-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.53
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 2620669) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID2620669
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESc1cc2c(cc1Nc1nc(CN3CCOCC3)nc3sc4c(c13)CCC4)OCCO2
InChIInChI=1S/C22H24N4O3S/c1-2-15-18(3-1)30-22-20(15)21(24-19(25-22)13-26-6-8-27-9-7-26)23-14-4-5-16-17(12-14)29-11-10-28-16/h4-5,12H,1-3,6-11,13H2,(H,23,24,25)
InChIKeyGYVUQDRCFXZYSX-UHFFFAOYSA-N
XLogP3.53
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 2620669) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is c1cc2c(cc1Nc1nc(CN3CCOCC3)nc3sc4c(c13)CCC4)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is GYVUQDRCFXZYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-2-15-18(3-1)30-22-20(15)21(24-19(25-22)13-26-6-8-27-9-7-26)23-14-4-5-16-17(12-14)29-11-10-28-16/h4-5,12H,1-3,6-11,13H2,(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 424.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 2620669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).