3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide

C19H17N5O2 — CID 42630062

IUPAC3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIInChI=1S/C19H17N5O2/c1-10-16-11(2)22-18(13-6-4-5-12(9-13)17(20)25)24(16)19-14(21-10)7-8-15(23-19)26-3/h4-9H,1-3H3,(H2,20,25)
InChIKeyLPLOWECFLAFSLK-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.67
Rot. Bonds3

About 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide

3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide (PubChem CID 42630062) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide.

Molecular Properties

Compound Name3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide
PubChem CID42630062
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIInChI=1S/C19H17N5O2/c1-10-16-11(2)22-18(13-6-4-5-12(9-13)17(20)25)24(16)19-14(21-10)7-8-15(23-19)26-3/h4-9H,1-3H3,(H2,20,25)
InChIKeyLPLOWECFLAFSLK-UHFFFAOYSA-N
XLogP2.67
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide?
The IUPAC name of 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide (CID 42630062) is 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide.
What is the SMILES notation for 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide?
The canonical SMILES for 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide is COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1.
What is the InChIKey of 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide?
The InChIKey is LPLOWECFLAFSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-10-16-11(2)22-18(13-6-4-5-12(9-13)17(20)25)24(16)19-14(21-10)7-8-15(23-19)26-3/h4-9H,1-3H3,(H2,20,25).
What are the key properties of 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide?
3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide has a molecular weight of 347.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)benzamide is sourced from PubChem (CID 42630062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).