4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C17H19N3O3 — CID 135520779

IUPAC4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCCCc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C17H19N3O3/c1-4-5-11-10-7-22-17(2,3)6-9(10)12-13-14(23-16(12)20-11)15(21)19-8-18-13/h8H,4-7H2,1-3H3,(H,18,19,21)
InChIKeyFMTNXWLIPWSJCE-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.87
Rot. Bonds2

About 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 135520779) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID135520779
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCCCc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C17H19N3O3/c1-4-5-11-10-7-22-17(2,3)6-9(10)12-13-14(23-16(12)20-11)15(21)19-8-18-13/h8H,4-7H2,1-3H3,(H,18,19,21)
InChIKeyFMTNXWLIPWSJCE-UHFFFAOYSA-N
XLogP2.87
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 135520779) is 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is CCCc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is FMTNXWLIPWSJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-5-11-10-7-22-17(2,3)6-9(10)12-13-14(23-16(12)20-11)15(21)19-8-18-13/h8H,4-7H2,1-3H3,(H,18,19,21).
What are the key properties of 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 313.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-propyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 135520779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).