prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C16H18N2O5 — CID 98045720

IUPACprop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C16H18N2O5/c1-4-8-22-14(19)11-12-9-6-5-7-10(21-3)13(9)23-16(11,2)18-15(20)17-12/h4-7,11-12H,1,8H2,2-3H3,(H2,17,18,20)/t11-,12+,16+/m0/s1
InChIKeyKFQDTBLBBWZWOJ-HWWQOWPSSA-N
MW318.33 g/mol
LogP1.50
Rot. Bonds4

About prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98045720) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID98045720
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameprop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C16H18N2O5/c1-4-8-22-14(19)11-12-9-6-5-7-10(21-3)13(9)23-16(11,2)18-15(20)17-12/h4-7,11-12H,1,8H2,2-3H3,(H2,17,18,20)/t11-,12+,16+/m0/s1
InChIKeyKFQDTBLBBWZWOJ-HWWQOWPSSA-N
XLogP1.50
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate with MolForge

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Related Compounds

prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98045714
prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 4063478
prop-2-enyl (1R,9S,13S)-6-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611855
N-(3-chlorophenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 2982961
prop-2-enyl (1R,9S,13R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611859
ethyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 4651456
ethyl (1S,9S,13R)-10-ethyl-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 11870198
ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98046540
methyl 6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3461017
methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6953408
methyl 10-ethyl-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3624909
ethyl (1R,9S,13S)-6-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045133

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98045720) is prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is C=CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@]1(C)Oc1c(OC)cccc12.
What is the InChIKey of prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is KFQDTBLBBWZWOJ-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-4-8-22-14(19)11-12-9-6-5-7-10(21-3)13(9)23-16(11,2)18-15(20)17-12/h4-7,11-12H,1,8H2,2-3H3,(H2,17,18,20)/t11-,12+,16+/m0/s1.
What are the key properties of prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 98045720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).