10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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

C22H17N5O4 — CID 121240657

IUPAC10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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)cc(O)c4c3nc21
InChIInChI=1S/C22H17N5O4/c1-25-13-5-4-10(6-14(13)26(2)22(25)30)17-12-9-23-27(3)21(12)24-19-18-15(29)7-11(28)8-16(18)31-20(17)19/h4-9,23,29H,1-3H3
InChIKeyCUTILHMFYVTLGA-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.72
Rot. Bonds1

About 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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)-3-hydroxy-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 121240657) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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)-3-hydroxy-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 CID121240657
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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)cc(O)c4c3nc21
InChIInChI=1S/C22H17N5O4/c1-25-13-5-4-10(6-14(13)26(2)22(25)30)17-12-9-23-27(3)21(12)24-19-18-15(29)7-11(28)8-16(18)31-20(17)19/h4-9,23,29H,1-3H3
InChIKeyCUTILHMFYVTLGA-UHFFFAOYSA-N
XLogP2.72
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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)-3-hydroxy-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)-3-hydroxy-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 121240657) is 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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)-3-hydroxy-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)-3-hydroxy-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)cc(O)c4c3nc21.
What is the InChIKey of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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 CUTILHMFYVTLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-25-13-5-4-10(6-14(13)26(2)22(25)30)17-12-9-23-27(3)21(12)24-19-18-15(29)7-11(28)8-16(18)31-20(17)19/h4-9,23,29H,1-3H3.
What are the key properties of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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)-3-hydroxy-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 415.41 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-hydroxy-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 121240657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).