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

C16H15N3O2 — CID 91639179

IUPAC6-methyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCc1c(=O)ccc2c1oc1c(C(C)C)c3c[nH][nH]c3nc12
InChIInChI=1S/C16H15N3O2/c1-7(2)12-10-6-17-19-16(10)18-13-9-4-5-11(20)8(3)14(9)21-15(12)13/h4-7H,1-3H3,(H2,17,18,19)
InChIKeyWTGJSNZEKYNPNW-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.58
Rot. Bonds1

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

6-methyl-10-propan-2-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 91639179) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 6-methyl-10-propan-2-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 Name6-methyl-10-propan-2-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 CID91639179
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name6-methyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCc1c(=O)ccc2c1oc1c(C(C)C)c3c[nH][nH]c3nc12
InChIInChI=1S/C16H15N3O2/c1-7(2)12-10-6-17-19-16(10)18-13-9-4-5-11(20)8(3)14(9)21-15(12)13/h4-7H,1-3H3,(H2,17,18,19)
InChIKeyWTGJSNZEKYNPNW-UHFFFAOYSA-N
XLogP3.58
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-methyl-10-propan-2-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 6-methyl-10-propan-2-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 6-methyl-10-propan-2-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 91639179) is 6-methyl-10-propan-2-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 6-methyl-10-propan-2-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 6-methyl-10-propan-2-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 Cc1c(=O)ccc2c1oc1c(C(C)C)c3c[nH][nH]c3nc12.
What is the InChIKey of 6-methyl-10-propan-2-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 WTGJSNZEKYNPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-7(2)12-10-6-17-19-16(10)18-13-9-4-5-11(20)8(3)14(9)21-15(12)13/h4-7H,1-3H3,(H2,17,18,19).
What are the key properties of 6-methyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
6-methyl-10-propan-2-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 281.31 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-10-propan-2-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 91639179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).