7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid

C20H23NO5 — CID 20567404

IUPAC7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid
SMILESCCOc1cc2c(=O)c(C(=O)O)cn3c2c(c1OCC)C1CCCCC13
InChIInChI=1S/C20H23NO5/c1-3-25-15-9-12-17-16(19(15)26-4-2)11-7-5-6-8-14(11)21(17)10-13(18(12)22)20(23)24/h9-11,14H,3-8H2,1-2H3,(H,23,24)
InChIKeyHWFRKESGROCHLZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.71
Rot. Bonds5

About 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid

7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid (PubChem CID 20567404) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid
PubChem CID20567404
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid
SMILESCCOc1cc2c(=O)c(C(=O)O)cn3c2c(c1OCC)C1CCCCC13
InChIInChI=1S/C20H23NO5/c1-3-25-15-9-12-17-16(19(15)26-4-2)11-7-5-6-8-14(11)21(17)10-13(18(12)22)20(23)24/h9-11,14H,3-8H2,1-2H3,(H,23,24)
InChIKeyHWFRKESGROCHLZ-UHFFFAOYSA-N
XLogP3.71
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-amino-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carboxylic acid
CID 20567403
4-oxo-7-(propanoylamino)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carboxylic acid
CID 20567400
ethyl 7-methoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carboxylate
CID 20567393
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513
8-ethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 46741603
7-ethoxy-6-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 15675271
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
1-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19046008
6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 12873148
1-cyclopentyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 82251132
8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 142660303
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 22866889

Frequently Asked Questions

What is the IUPAC name of 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid?
The IUPAC name of 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid (CID 20567404) is 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid.
What is the SMILES notation for 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid?
The canonical SMILES for 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid is CCOc1cc2c(=O)c(C(=O)O)cn3c2c(c1OCC)C1CCCCC13.
What is the InChIKey of 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid?
The InChIKey is HWFRKESGROCHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-25-15-9-12-17-16(19(15)26-4-2)11-7-5-6-8-14(11)21(17)10-13(18(12)22)20(23)24/h9-11,14H,3-8H2,1-2H3,(H,23,24).
What are the key properties of 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid?
7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16)-tetraene-3-carboxylic acid is sourced from PubChem (CID 20567404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).