1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone

C22H20N4O3 — CID 11531187

IUPAC1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone
SMILESCOc1ccnc2c1c(C(C)=O)c1cc(C(C)=O)nc(NCc3ccccc3)n12
InChIInChI=1S/C22H20N4O3/c1-13(27)16-11-17-19(14(2)28)20-18(29-3)9-10-23-21(20)26(17)22(25-16)24-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyJGPFVSCNFWVIMD-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.91
Rot. Bonds6

About 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone

1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone (PubChem CID 11531187) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone.

Molecular Properties

Compound Name1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone
PubChem CID11531187
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone
SMILESCOc1ccnc2c1c(C(C)=O)c1cc(C(C)=O)nc(NCc3ccccc3)n12
InChIInChI=1S/C22H20N4O3/c1-13(27)16-11-17-19(14(2)28)20-18(29-3)9-10-23-21(20)26(17)22(25-16)24-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyJGPFVSCNFWVIMD-UHFFFAOYSA-N
XLogP3.91
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-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

8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine
CID 11047588
methyl 4-(benzylamino)pyridine-2-carboxylate
CID 66008646
1-[2-fluoro-6-[(2-phenylmethoxy-4-pyridinyl)methylamino]phenyl]ethanone
CID 60505202
2-(benzylamino)-N-(3-chloro-4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109303680
4-(benzylamino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109209796
N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine
CID 22631323
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
4-N-benzyl-2-N-[(2-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085284
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
methyl 4-(benzylamino)-2-methoxybenzoate
CID 23068026
N-[4-(benzylamino)phenyl]-2,6-dimethoxybenzamide
CID 112981913
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537

Frequently Asked Questions

What is the IUPAC name of 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone?
The IUPAC name of 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone (CID 11531187) is 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone.
What is the SMILES notation for 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone?
The canonical SMILES for 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone is COc1ccnc2c1c(C(C)=O)c1cc(C(C)=O)nc(NCc3ccccc3)n12.
What is the InChIKey of 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone?
The InChIKey is JGPFVSCNFWVIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13(27)16-11-17-19(14(2)28)20-18(29-3)9-10-23-21(20)26(17)22(25-16)24-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,24,25).
What are the key properties of 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone?
1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone has a molecular weight of 388.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-acetyl-13-(benzylamino)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-11-yl]ethanone is sourced from PubChem (CID 11531187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).