13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C19H21N3O3 — CID 136816225

IUPAC13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O3/c1-11-20-16-8-14-4-3-13(7-15(16)19(23)21-11)22(14)9-12-2-5-17-18(6-12)25-10-24-17/h2,5-6,13-14H,3-4,7-10H2,1H3,(H,20,21,23)
InChIKeyXOZKNKSRFKQQPL-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.94
Rot. Bonds2

About 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136816225) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136816225
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O3/c1-11-20-16-8-14-4-3-13(7-15(16)19(23)21-11)22(14)9-12-2-5-17-18(6-12)25-10-24-17/h2,5-6,13-14H,3-4,7-10H2,1H3,(H,20,21,23)
InChIKeyXOZKNKSRFKQQPL-UHFFFAOYSA-N
XLogP1.94
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

(1R,10S)-5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816707
(1R,10R)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136916389
(1S,10S)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136916388
5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816214
(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137072594
13-[(4-cyclopentyloxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136772884
13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816221
(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763900
13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610470
2-methyl-7-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763937
(1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137256767
6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 175640735

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136816225) is 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is XOZKNKSRFKQQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-11-20-16-8-14-4-3-13(7-15(16)19(23)21-11)22(14)9-12-2-5-17-18(6-12)25-10-24-17/h2,5-6,13-14H,3-4,7-10H2,1H3,(H,20,21,23).
What are the key properties of 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 339.40 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136816225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).