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

C21H15N5O3 — CID 91639456

IUPAC10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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]c4nc4c3oc3cc(=O)ccc34)ccc21
InChIInChI=1S/C21H15N5O3/c1-25-14-6-3-10(7-15(14)26(2)21(25)28)17-13-9-22-24-20(13)23-18-12-5-4-11(27)8-16(12)29-19(17)18/h3-9H,1-2H3,(H2,22,23,24)
InChIKeyBUTAONCHZMNEJS-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.01
Rot. Bonds1

About 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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)-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 91639456) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID91639456
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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]c4nc4c3oc3cc(=O)ccc34)ccc21
InChIInChI=1S/C21H15N5O3/c1-25-14-6-3-10(7-15(14)26(2)21(25)28)17-13-9-22-24-20(13)23-18-12-5-4-11(27)8-16(12)29-19(17)18/h3-9H,1-2H3,(H2,22,23,24)
InChIKeyBUTAONCHZMNEJS-UHFFFAOYSA-N
XLogP3.01
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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)-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)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 91639456) is 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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)-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)-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]c4nc4c3oc3cc(=O)ccc34)ccc21.
What is the InChIKey of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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 BUTAONCHZMNEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c1-25-14-6-3-10(7-15(14)26(2)21(25)28)17-13-9-22-24-20(13)23-18-12-5-4-11(27)8-16(12)29-19(17)18/h3-9H,1-2H3,(H2,22,23,24).
What are the key properties of 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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)-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 385.38 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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 91639456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).