methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate

C17H17NO4 — CID 11335545

IUPACmethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate
SMILESCOC(=O)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C17H17NO4/c1-21-17(20)13-9-14(19)22-16-11-5-3-7-18-6-2-4-10(15(11)18)8-12(13)16/h8-9H,2-7H2,1H3
InChIKeyGXFJVPHQHCLQAZ-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.28
Rot. Bonds1

About methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate

methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate (PubChem CID 11335545) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate
PubChem CID11335545
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate
SMILESCOC(=O)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C17H17NO4/c1-21-17(20)13-9-14(19)22-16-11-5-3-7-18-6-2-4-10(15(11)18)8-12(13)16/h8-9H,2-7H2,1H3
InChIKeyGXFJVPHQHCLQAZ-UHFFFAOYSA-N
XLogP2.28
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1-phenylprop-1-enyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 72529510
6-[(E)-3-oxobut-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 59200840
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde
CID 11659051
methyl 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)acetate
CID 122429921
2-amino-N-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl]propanamide
CID 56930800
6-(2-aminoethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 23725121
methyl 2-oxo-6,7,8,9-tetrahydrobenzo[g]chromene-4-carboxylate
CID 44613930
5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde
CID 170907734
(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)methyl 2-(phenylmethoxycarbonylamino)acetate
CID 102233295
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 11792662
6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 56930797
methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate
CID 139218982

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate?
The IUPAC name of methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate (CID 11335545) is methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate?
The canonical SMILES for methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate is COC(=O)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate?
The InChIKey is GXFJVPHQHCLQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-21-17(20)13-9-14(19)22-16-11-5-3-7-18-6-2-4-10(15(11)18)8-12(13)16/h8-9H,2-7H2,1H3.
What are the key properties of methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate?
methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate is sourced from PubChem (CID 11335545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).