6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C19H21N3O3 — CID 71708086

IUPAC6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCc1c(=O)ccc2c1oc1c(C(C)C)c3c(=O)[nH]n(C(C)C)c3[nH]c12
InChIInChI=1S/C19H21N3O3/c1-8(2)13-14-18(22(9(3)4)21-19(14)24)20-15-11-6-7-12(23)10(5)16(11)25-17(13)15/h6-9,20H,1-5H3,(H,21,24)
InChIKeyCKUKBXAYESOVHT-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.93
Rot. Bonds2

About 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71708086) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71708086
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCc1c(=O)ccc2c1oc1c(C(C)C)c3c(=O)[nH]n(C(C)C)c3[nH]c12
InChIInChI=1S/C19H21N3O3/c1-8(2)13-14-18(22(9(3)4)21-19(14)24)20-15-11-6-7-12(23)10(5)16(11)25-17(13)15/h6-9,20H,1-5H3,(H,21,24)
InChIKeyCKUKBXAYESOVHT-UHFFFAOYSA-N
XLogP3.93
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71708086) is 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is Cc1c(=O)ccc2c1oc1c(C(C)C)c3c(=O)[nH]n(C(C)C)c3[nH]c12.
What is the InChIKey of 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is CKUKBXAYESOVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-8(2)13-14-18(22(9(3)4)21-19(14)24)20-15-11-6-7-12(23)10(5)16(11)25-17(13)15/h6-9,20H,1-5H3,(H,21,24).
What are the key properties of 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 339.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-10,14-di(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71708086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).