8-(4-chlorophenyl)-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

C23H17ClN6O3 — CID 123136354

IUPAC8-(4-chlorophenyl)-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
SMILESO=c1c2cn[nH]c2c2cnc(NCC3COc4ccccc4O3)nc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN6O3/c24-13-5-7-14(8-6-13)30-21-16(20-17(22(30)31)11-27-29-20)10-26-23(28-21)25-9-15-12-32-18-3-1-2-4-19(18)33-15/h1-8,10-11,15H,9,12H2,(H,27,29)(H,25,26,28)
InChIKeyNJIYHKLZKDKGCD-UHFFFAOYSA-N
MW460.88 g/mol
LogP3.56
Rot. Bonds4

About 8-(4-chlorophenyl)-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-(4-chlorophenyl)-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 123136354) has the molecular formula C23H17ClN6O3 and a molecular weight of 460.88 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID123136354
Molecular FormulaC23H17ClN6O3
Molecular Weight460.88 g/mol
Exact Mass460.11
IUPAC Name8-(4-chlorophenyl)-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
SMILESO=c1c2cn[nH]c2c2cnc(NCC3COc4ccccc4O3)nc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN6O3/c24-13-5-7-14(8-6-13)30-21-16(20-17(22(30)31)11-27-29-20)10-26-23(28-21)25-9-15-12-32-18-3-1-2-4-19(18)33-15/h1-8,10-11,15H,9,12H2,(H,27,29)(H,25,26,28)
InChIKeyNJIYHKLZKDKGCD-UHFFFAOYSA-N
XLogP3.56
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 123136354) is 8-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 O=c1c2cn[nH]c2c2cnc(NCC3COc4ccccc4O3)nc2n1-c1ccc(Cl)cc1.
What is the InChIKey of 8-(4-chlorophenyl)-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 NJIYHKLZKDKGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O3/c24-13-5-7-14(8-6-13)30-21-16(20-17(22(30)31)11-27-29-20)10-26-23(28-21)25-9-15-12-32-18-3-1-2-4-19(18)33-15/h1-8,10-11,15H,9,12H2,(H,27,29)(H,25,26,28).
What are the key properties of 8-(4-chlorophenyl)-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-(4-chlorophenyl)-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 460.88 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-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 123136354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).