4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one

C21H18N4O2 — CID 56669835

IUPAC4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
SMILESCOc1ccc(-c2cc3c(ccc4c5c([nH]c43)CN(C)NC5=O)cn2)cc1
InChIInChI=1S/C21H18N4O2/c1-25-11-18-19(21(26)24-25)15-8-5-13-10-22-17(9-16(13)20(15)23-18)12-3-6-14(27-2)7-4-12/h3-10,23H,11H2,1-2H3,(H,24,26)
InChIKeyWWFURUYYQWIHRV-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.48
Rot. Bonds2

About 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one

4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one (PubChem CID 56669835) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
PubChem CID56669835
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
SMILESCOc1ccc(-c2cc3c(ccc4c5c([nH]c43)CN(C)NC5=O)cn2)cc1
InChIInChI=1S/C21H18N4O2/c1-25-11-18-19(21(26)24-25)15-8-5-13-10-22-17(9-16(13)20(15)23-18)12-3-6-14(27-2)7-4-12/h3-10,23H,11H2,1-2H3,(H,24,26)
InChIKeyWWFURUYYQWIHRV-UHFFFAOYSA-N
XLogP3.48
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The IUPAC name of 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one (CID 56669835) is 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The canonical SMILES for 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one is COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CN(C)NC5=O)cn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
The InChIKey is WWFURUYYQWIHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-25-11-18-19(21(26)24-25)15-8-5-13-10-22-17(9-16(13)20(15)23-18)12-3-6-14(27-2)7-4-12/h3-10,23H,11H2,1-2H3,(H,24,26).
What are the key properties of 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one?
4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one has a molecular weight of 358.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-14-methyl-5,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one is sourced from PubChem (CID 56669835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).