1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone

C21H15N3O2 — CID 4605935

IUPAC1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone
SMILESCOc1ccc2c(c1)c1nc3cc4ccccc4cc3nc1n2C(C)=O
InChIInChI=1S/C21H15N3O2/c1-12(25)24-19-8-7-15(26-2)11-16(19)20-21(24)23-18-10-14-6-4-3-5-13(14)9-17(18)22-20/h3-11H,1-2H3
InChIKeySGZSDDDUKZLTTM-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.56
Rot. Bonds1

About 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone

1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone (PubChem CID 4605935) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone.

Molecular Properties

Compound Name1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone
PubChem CID4605935
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone
SMILESCOc1ccc2c(c1)c1nc3cc4ccccc4cc3nc1n2C(C)=O
InChIInChI=1S/C21H15N3O2/c1-12(25)24-19-8-7-15(26-2)11-16(19)20-21(24)23-18-10-14-6-4-3-5-13(14)9-17(18)22-20/h3-11H,1-2H3
InChIKeySGZSDDDUKZLTTM-UHFFFAOYSA-N
XLogP4.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone with MolForge

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Related Compounds

6-ethyl-9-methoxyindolo[3,2-b]quinoxaline
CID 945804
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526
6-heptyl-9-methoxyindolo[3,2-b]quinoxaline
CID 3449357
6-benzyl-9-methoxyindolo[3,2-b]quinoxaline
CID 828074
1-(6-methoxy-4,9-dimethylpyrido[2,3-b]indol-2-yl)ethanone
CID 135060319
methyl 2-(1-acetyl-5-methoxy-2-methylindol-3-yl)acetate
CID 131851971
9-methoxy-6-[3-(4-methylphenoxy)propyl]indolo[3,2-b]quinoxaline
CID 3576571
phenyl 2,7-dimethoxyacridine-9-carboxylate
CID 19364944
1-[2-(9-methoxyindolo[3,2-b]quinoxalin-6-yl)ethyl]indole-2,3-dione
CID 4902806
(6-methoxypyrido[3,4-b]indol-9-yl)-phenylmethanone
CID 134495390
3,6-dimethoxy-9-(2-methylphenyl)carbazole
CID 132915560
1-(3-methoxycarbazol-9-yl)pentan-1-one
CID 153297253

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone?
The IUPAC name of 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone (CID 4605935) is 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone.
What is the SMILES notation for 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone?
The canonical SMILES for 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone is COc1ccc2c(c1)c1nc3cc4ccccc4cc3nc1n2C(C)=O.
What is the InChIKey of 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone?
The InChIKey is SGZSDDDUKZLTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-12(25)24-19-8-7-15(26-2)11-16(19)20-21(24)23-18-10-14-6-4-3-5-13(14)9-17(18)22-20/h3-11H,1-2H3.
What are the key properties of 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone?
1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone has a molecular weight of 341.37 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone is sourced from PubChem (CID 4605935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).