2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone

C21H20N4O3 — CID 110215064

IUPAC2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone
SMILESCc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O3/c1-12-6-20-22-10-15-16-4-3-14(9-17(15)25(20)23-12)24(16)21(26)8-13-2-5-18-19(7-13)28-11-27-18/h2,5-7,10,14,16H,3-4,8-9,11H2,1H3
InChIKeyVQSBZVNBMAJELG-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.60
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone

2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone (PubChem CID 110215064) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone
PubChem CID110215064
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone
SMILESCc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O3/c1-12-6-20-22-10-15-16-4-3-14(9-17(15)25(20)23-12)24(16)21(26)8-13-2-5-18-19(7-13)28-11-27-18/h2,5-7,10,14,16H,3-4,8-9,11H2,1H3
InChIKeyVQSBZVNBMAJELG-UHFFFAOYSA-N
XLogP2.60
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
CID 91814380
4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide
CID 98131841
4-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 46960822
(2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
CID 51595613
N-[4-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-oxobutyl]thiophene-2-sulfonamide
CID 98062842
2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone
CID 98136565
(1S,12S)-7-methyl-15-[(2-methylpyrazol-3-yl)methyl]-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98062329
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56817847
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 84575392
2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
CID 157020130
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317
2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246775

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone (CID 110215064) is 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone is Cc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone?
The InChIKey is VQSBZVNBMAJELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-6-20-22-10-15-16-4-3-14(9-17(15)25(20)23-12)24(16)21(26)8-13-2-5-18-19(7-13)28-11-27-18/h2,5-7,10,14,16H,3-4,8-9,11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone has a molecular weight of 376.42 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone is sourced from PubChem (CID 110215064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).