ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate

C17H20N2O4 — CID 15953737

IUPACethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate
SMILESCCOC(=O)C[C@@]12C[C@H]3COC(=O)N3[C@@H]1N(C)c1ccccc12
InChIInChI=1S/C17H20N2O4/c1-3-22-14(20)9-17-8-11-10-23-16(21)19(11)15(17)18(2)13-7-5-4-6-12(13)17/h4-7,11,15H,3,8-10H2,1-2H3/t11-,15-,17+/m0/s1
InChIKeyMTXOWFVHGRQGSB-XNJJOIOASA-N
MW316.36 g/mol
LogP1.88
Rot. Bonds3

About ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate

ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate (PubChem CID 15953737) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate
PubChem CID15953737
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate
SMILESCCOC(=O)C[C@@]12C[C@H]3COC(=O)N3[C@@H]1N(C)c1ccccc12
InChIInChI=1S/C17H20N2O4/c1-3-22-14(20)9-17-8-11-10-23-16(21)19(11)15(17)18(2)13-7-5-4-6-12(13)17/h4-7,11,15H,3,8-10H2,1-2H3/t11-,15-,17+/m0/s1
InChIKeyMTXOWFVHGRQGSB-XNJJOIOASA-N
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate (CID 15953737) is ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate is CCOC(=O)C[C@@]12C[C@H]3COC(=O)N3[C@@H]1N(C)c1ccccc12.
What is the InChIKey of ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate?
The InChIKey is MTXOWFVHGRQGSB-XNJJOIOASA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-22-14(20)9-17-8-11-10-23-16(21)19(11)15(17)18(2)13-7-5-4-6-12(13)17/h4-7,11,15H,3,8-10H2,1-2H3/t11-,15-,17+/m0/s1.
What are the key properties of ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate?
ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate has a molecular weight of 316.36 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,9S,14S)-8-methyl-11-oxo-12-oxa-8,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-trien-1-yl]acetate is sourced from PubChem (CID 15953737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).