(2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one

C18H22N2O2 — CID 7358795

IUPAC(2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one
SMILESCC[C@@]1(C)OC(=O)N2CCc3c([nH]c4ccc(C)cc34)[C@]21C
InChIInChI=1S/C18H22N2O2/c1-5-17(3)18(4)15-12(8-9-20(18)16(21)22-17)13-10-11(2)6-7-14(13)19-15/h6-7,10,19H,5,8-9H2,1-4H3/t17-,18+/m1/s1
InChIKeyYJPWBRBWODCYEW-MSOLQXFVSA-N
MW298.39 g/mol
LogP3.87
Rot. Bonds1

About (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one

(2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one (PubChem CID 7358795) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one.

Molecular Properties

Compound Name(2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one
PubChem CID7358795
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one
SMILESCC[C@@]1(C)OC(=O)N2CCc3c([nH]c4ccc(C)cc34)[C@]21C
InChIInChI=1S/C18H22N2O2/c1-5-17(3)18(4)15-12(8-9-20(18)16(21)22-17)13-10-11(2)6-7-14(13)19-15/h6-7,10,19H,5,8-9H2,1-4H3/t17-,18+/m1/s1
InChIKeyYJPWBRBWODCYEW-MSOLQXFVSA-N
XLogP3.87
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one?
The IUPAC name of (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one (CID 7358795) is (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one.
What is the SMILES notation for (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one?
The canonical SMILES for (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one is CC[C@@]1(C)OC(=O)N2CCc3c([nH]c4ccc(C)cc34)[C@]21C.
What is the InChIKey of (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one?
The InChIKey is YJPWBRBWODCYEW-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-5-17(3)18(4)15-12(8-9-20(18)16(21)22-17)13-10-11(2)6-7-14(13)19-15/h6-7,10,19H,5,8-9H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one?
(2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one has a molecular weight of 298.39 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one is sourced from PubChem (CID 7358795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).