3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione

C18H18N2O3 — CID 155529194

IUPAC3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione
SMILESCCn1c(=O)cc(C)c2cc3c(C)cc(=O)n4c3c(c21)OCC4
InChIInChI=1S/C18H18N2O3/c1-4-19-14(21)7-10(2)12-9-13-11(3)8-15(22)20-5-6-23-18(16(12)19)17(13)20/h7-9H,4-6H2,1-3H3
InChIKeyTWPIXYJTTOQVPD-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.35
Rot. Bonds1

About 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione

3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione (PubChem CID 155529194) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione.

Molecular Properties

Compound Name3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione
PubChem CID155529194
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione
SMILESCCn1c(=O)cc(C)c2cc3c(C)cc(=O)n4c3c(c21)OCC4
InChIInChI=1S/C18H18N2O3/c1-4-19-14(21)7-10(2)12-9-13-11(3)8-15(22)20-5-6-23-18(16(12)19)17(13)20/h7-9H,4-6H2,1-3H3
InChIKeyTWPIXYJTTOQVPD-UHFFFAOYSA-N
XLogP2.35
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione?
The IUPAC name of 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione (CID 155529194) is 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione.
What is the SMILES notation for 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione?
The canonical SMILES for 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione is CCn1c(=O)cc(C)c2cc3c(C)cc(=O)n4c3c(c21)OCC4.
What is the InChIKey of 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione?
The InChIKey is TWPIXYJTTOQVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-19-14(21)7-10(2)12-9-13-11(3)8-15(22)20-5-6-23-18(16(12)19)17(13)20/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione?
3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione has a molecular weight of 310.35 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,10-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione is sourced from PubChem (CID 155529194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).