16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one

C22H17N3O3 — CID 155806540

IUPAC16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one
SMILESCc1cc(=O)n2n1-c1ccc3ccccc3c1NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O3/c1-13-10-20(26)25-22(15-7-9-18-19(11-15)28-12-27-18)23-21-16-5-3-2-4-14(16)6-8-17(21)24(13)25/h2-11,22-23H,12H2,1H3
InChIKeyBEWPNNWOLZNFFO-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.80
Rot. Bonds1

About 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one

16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one (PubChem CID 155806540) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one.

Molecular Properties

Compound Name16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one
PubChem CID155806540
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one
SMILESCc1cc(=O)n2n1-c1ccc3ccccc3c1NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O3/c1-13-10-20(26)25-22(15-7-9-18-19(11-15)28-12-27-18)23-21-16-5-3-2-4-14(16)6-8-17(21)24(13)25/h2-11,22-23H,12H2,1H3
InChIKeyBEWPNNWOLZNFFO-UHFFFAOYSA-N
XLogP3.80
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one
CID 95796673
6-(1,3-benzodioxol-5-yl)-7-methyl-5,6-dihydroindolo[1,2-a]quinoxaline
CID 138983738
(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione
CID 2476563
2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513
(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1039853
(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 39320078
(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
CID 7419102
(7R)-7-(6-bromo-1,3-benzodioxol-5-yl)-10,10-dimethyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 7231058
(5S)-5-(1,3-benzodioxol-5-yl)-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 848160

Frequently Asked Questions

What is the IUPAC name of 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one?
The IUPAC name of 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one (CID 155806540) is 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one.
What is the SMILES notation for 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one?
The canonical SMILES for 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one is Cc1cc(=O)n2n1-c1ccc3ccccc3c1NC2c1ccc2c(c1)OCO2.
What is the InChIKey of 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one?
The InChIKey is BEWPNNWOLZNFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-13-10-20(26)25-22(15-7-9-18-19(11-15)28-12-27-18)23-21-16-5-3-2-4-14(16)6-8-17(21)24(13)25/h2-11,22-23H,12H2,1H3.
What are the key properties of 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one?
16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one has a molecular weight of 371.40 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1,3-benzodioxol-5-yl)-12-methyl-11,15,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-14-one is sourced from PubChem (CID 155806540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).