8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C24H19ClN6O3 — CID 123964268

IUPAC8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCc1cccc(Cl)c1-n1c(=O)c2cn[nH]c2c2cnc(NCC3COc4ccccc4O3)nc21
InChIInChI=1S/C24H19ClN6O3/c1-13-5-4-6-17(25)21(13)31-22-15(20-16(23(31)32)11-28-30-20)10-27-24(29-22)26-9-14-12-33-18-7-2-3-8-19(18)34-14/h2-8,10-11,14H,9,12H2,1H3,(H,28,30)(H,26,27,29)
InChIKeySDMBOLJBOMDMDO-UHFFFAOYSA-N
MW474.91 g/mol
LogP3.87
Rot. Bonds4

About 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 123964268) has the molecular formula C24H19ClN6O3 and a molecular weight of 474.91 g/mol. Its IUPAC name is 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID123964268
Molecular FormulaC24H19ClN6O3
Molecular Weight474.91 g/mol
Exact Mass474.12
IUPAC Name8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCc1cccc(Cl)c1-n1c(=O)c2cn[nH]c2c2cnc(NCC3COc4ccccc4O3)nc21
InChIInChI=1S/C24H19ClN6O3/c1-13-5-4-6-17(25)21(13)31-22-15(20-16(23(31)32)11-28-30-20)10-27-24(29-22)26-9-14-12-33-18-7-2-3-8-19(18)34-14/h2-8,10-11,14H,9,12H2,1H3,(H,28,30)(H,26,27,29)
InChIKeySDMBOLJBOMDMDO-UHFFFAOYSA-N
XLogP3.87
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 123964268) is 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is Cc1cccc(Cl)c1-n1c(=O)c2cn[nH]c2c2cnc(NCC3COc4ccccc4O3)nc21.
What is the InChIKey of 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is SDMBOLJBOMDMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O3/c1-13-5-4-6-17(25)21(13)31-22-15(20-16(23(31)32)11-28-30-20)10-27-24(29-22)26-9-14-12-33-18-7-2-3-8-19(18)34-14/h2-8,10-11,14H,9,12H2,1H3,(H,28,30)(H,26,27,29).
What are the key properties of 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 474.91 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 123964268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).