4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one

C21H28N2O2 — CID 58939704

IUPAC4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one
SMILESCCN1c2cc3oc(=O)c4c(c3cc2N(CC)C(C)CC1C)CCC4
InChIInChI=1S/C21H28N2O2/c1-5-22-13(3)10-14(4)23(6-2)19-12-20-17(11-18(19)22)15-8-7-9-16(15)21(24)25-20/h11-14H,5-10H2,1-4H3
InChIKeyTZBNWAZCXDDWCC-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.11
Rot. Bonds2

About 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one

4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one (PubChem CID 58939704) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one.

Molecular Properties

Compound Name4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one
PubChem CID58939704
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one
SMILESCCN1c2cc3oc(=O)c4c(c3cc2N(CC)C(C)CC1C)CCC4
InChIInChI=1S/C21H28N2O2/c1-5-22-13(3)10-14(4)23(6-2)19-12-20-17(11-18(19)22)15-8-7-9-16(15)21(24)25-20/h11-14H,5-10H2,1-4H3
InChIKeyTZBNWAZCXDDWCC-UHFFFAOYSA-N
XLogP4.11
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one?
The IUPAC name of 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one (CID 58939704) is 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one.
What is the SMILES notation for 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one?
The canonical SMILES for 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one is CCN1c2cc3oc(=O)c4c(c3cc2N(CC)C(C)CC1C)CCC4.
What is the InChIKey of 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one?
The InChIKey is TZBNWAZCXDDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-22-13(3)10-14(4)23(6-2)19-12-20-17(11-18(19)22)15-8-7-9-16(15)21(24)25-20/h11-14H,5-10H2,1-4H3.
What are the key properties of 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one?
4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one has a molecular weight of 340.47 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diethyl-5,7-dimethyl-18-oxa-4,8-diazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12(16)-tetraen-17-one is sourced from PubChem (CID 58939704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).