4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

C15H15N3O3 — CID 135465140

IUPAC4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C15H15N3O3/c1-7-9-5-20-15(2,3)4-8(9)10-11-12(21-14(10)18-7)13(19)17-6-16-11/h6H,4-5H2,1-3H3,(H,16,17,19)
InChIKeyCCGSXAGOXGTTEN-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.22
Rot. Bonds

About 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (PubChem CID 135465140) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
PubChem CID135465140
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C15H15N3O3/c1-7-9-5-20-15(2,3)4-8(9)10-11-12(21-14(10)18-7)13(19)17-6-16-11/h6H,4-5H2,1-3H3,(H,16,17,19)
InChIKeyCCGSXAGOXGTTEN-UHFFFAOYSA-N
XLogP2.22
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The IUPAC name of 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (CID 135465140) is 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.
What is the SMILES notation for 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The canonical SMILES for 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is Cc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The InChIKey is CCGSXAGOXGTTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-7-9-5-20-15(2,3)4-8(9)10-11-12(21-14(10)18-7)13(19)17-6-16-11/h6H,4-5H2,1-3H3,(H,16,17,19).
What are the key properties of 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one has a molecular weight of 285.30 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is sourced from PubChem (CID 135465140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).