10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

C22H17N5O3 — CID 91821338

IUPAC10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCn1[nH]cc2c(-c3ccc4c(c3)n(C)c(=O)n4C)c3oc4cc(=O)ccc4c3nc21
InChIInChI=1S/C22H17N5O3/c1-25-15-7-4-11(8-16(15)26(2)22(25)29)18-14-10-23-27(3)21(14)24-19-13-6-5-12(28)9-17(13)30-20(18)19/h4-10,23H,1-3H3
InChIKeyXOQZLZHOURFAJO-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.02
Rot. Bonds1

About 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (PubChem CID 91821338) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

Molecular Properties

Compound Name10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID91821338
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCn1[nH]cc2c(-c3ccc4c(c3)n(C)c(=O)n4C)c3oc4cc(=O)ccc4c3nc21
InChIInChI=1S/C22H17N5O3/c1-25-15-7-4-11(8-16(15)26(2)22(25)29)18-14-10-23-27(3)21(14)24-19-13-6-5-12(28)9-17(13)30-20(18)19/h4-10,23H,1-3H3
InChIKeyXOQZLZHOURFAJO-UHFFFAOYSA-N
XLogP3.02
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The IUPAC name of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 91821338) is 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.
What is the SMILES notation for 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The canonical SMILES for 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is Cn1[nH]cc2c(-c3ccc4c(c3)n(C)c(=O)n4C)c3oc4cc(=O)ccc4c3nc21.
What is the InChIKey of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The InChIKey is XOQZLZHOURFAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-25-15-7-4-11(8-16(15)26(2)22(25)29)18-14-10-23-27(3)21(14)24-19-13-6-5-12(28)9-17(13)30-20(18)19/h4-10,23H,1-3H3.
What are the key properties of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one has a molecular weight of 399.41 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is sourced from PubChem (CID 91821338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).