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

C21H15N5O4 — CID 91639086

IUPAC10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCn1c(=O)n(C)c2cc(-c3c4c[nH][nH]c4nc4c3oc3c(O)c(=O)ccc34)ccc21
InChIInChI=1S/C21H15N5O4/c1-25-12-5-3-9(7-13(12)26(2)21(25)29)15-11-8-22-24-20(11)23-16-10-4-6-14(27)17(28)18(10)30-19(15)16/h3-8,28H,1-2H3,(H2,22,23,24)
InChIKeyVISUZOZFBDVAPL-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.71
Rot. Bonds1

About 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-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)-6-hydroxy-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 91639086) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-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)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID91639086
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC Name10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCn1c(=O)n(C)c2cc(-c3c4c[nH][nH]c4nc4c3oc3c(O)c(=O)ccc34)ccc21
InChIInChI=1S/C21H15N5O4/c1-25-12-5-3-9(7-13(12)26(2)21(25)29)15-11-8-22-24-20(11)23-16-10-4-6-14(27)17(28)18(10)30-19(15)16/h3-8,28H,1-2H3,(H2,22,23,24)
InChIKeyVISUZOZFBDVAPL-UHFFFAOYSA-N
XLogP2.71
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-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)-6-hydroxy-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)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 91639086) is 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-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)-6-hydroxy-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)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is Cn1c(=O)n(C)c2cc(-c3c4c[nH][nH]c4nc4c3oc3c(O)c(=O)ccc34)ccc21.
What is the InChIKey of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-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 VISUZOZFBDVAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4/c1-25-12-5-3-9(7-13(12)26(2)21(25)29)15-11-8-22-24-20(11)23-16-10-4-6-14(27)17(28)18(10)30-19(15)16/h3-8,28H,1-2H3,(H2,22,23,24).
What are the key properties of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-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)-6-hydroxy-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 401.38 g/mol, XLogP of 2.71, 1 rotatable bonds, 3 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)-6-hydroxy-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 91639086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).