11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C24H19N5O3 — CID 66507238

IUPAC11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(Cc4ccc5c(c4)OCCO5)ccc32)c1-c1ccccc1
InChIInChI=1S/C24H19N5O3/c1-15-21(17-5-3-2-4-6-17)23-26-25-22-18(29(23)27-15)9-10-28(24(22)30)14-16-7-8-19-20(13-16)32-12-11-31-19/h2-10,13H,11-12,14H2,1H3
InChIKeyPAWZCZYITIQBRM-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.23
Rot. Bonds3

About 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66507238) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66507238
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(Cc4ccc5c(c4)OCCO5)ccc32)c1-c1ccccc1
InChIInChI=1S/C24H19N5O3/c1-15-21(17-5-3-2-4-6-17)23-26-25-22-18(29(23)27-15)9-10-28(24(22)30)14-16-7-8-19-20(13-16)32-12-11-31-19/h2-10,13H,11-12,14H2,1H3
InChIKeyPAWZCZYITIQBRM-UHFFFAOYSA-N
XLogP3.23
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66507304
5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66507334
N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 66501703
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501858
N-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 66501609
11-[(4-methoxyphenyl)methyl]-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496542
5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 39347254
4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 51976266
N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 66507105
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501885
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508694

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66507238) is 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nn2c(nnc3c(=O)n(Cc4ccc5c(c4)OCCO5)ccc32)c1-c1ccccc1.
What is the InChIKey of 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is PAWZCZYITIQBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-15-21(17-5-3-2-4-6-17)23-26-25-22-18(29(23)27-15)9-10-28(24(22)30)14-16-7-8-19-20(13-16)32-12-11-31-19/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 425.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66507238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).