11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid

C16H13F2N3O7 — CID 139620093

IUPAC11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c([N+](=O)[O-])c3c1=O)C(C(=O)O)CN2C
InChIInChI=1S/C16H13F2N3O7/c1-3-28-16(25)7-5-20-12-8(6(15(23)24)4-19(20)2)10(17)11(18)13(21(26)27)9(12)14(7)22/h5-6H,3-4H2,1-2H3,(H,23,24)
InChIKeyKWKNKOGPISSYPW-UHFFFAOYSA-N
MW397.29 g/mol
LogP1.11
Rot. Bonds4

About 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid

11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid (PubChem CID 139620093) has the molecular formula C16H13F2N3O7 and a molecular weight of 397.29 g/mol. Its IUPAC name is 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid
PubChem CID139620093
Molecular FormulaC16H13F2N3O7
Molecular Weight397.29 g/mol
Exact Mass397.07
IUPAC Name11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c([N+](=O)[O-])c3c1=O)C(C(=O)O)CN2C
InChIInChI=1S/C16H13F2N3O7/c1-3-28-16(25)7-5-20-12-8(6(15(23)24)4-19(20)2)10(17)11(18)13(21(26)27)9(12)14(7)22/h5-6H,3-4H2,1-2H3,(H,23,24)
InChIKeyKWKNKOGPISSYPW-UHFFFAOYSA-N
XLogP1.11
TPSA131.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid with MolForge

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Related Compounds

ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate
CID 58134645
ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
CID 67271602
ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 10647617
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
2-(11-ethoxycarbonyl-6,7-difluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-8-yl)acetic acid
CID 139620076
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 13377176
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
CID 139603809
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269

Frequently Asked Questions

What is the IUPAC name of 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid?
The IUPAC name of 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid (CID 139620093) is 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid.
What is the SMILES notation for 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid?
The canonical SMILES for 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid is CCOC(=O)c1cn2c3c(c(F)c(F)c([N+](=O)[O-])c3c1=O)C(C(=O)O)CN2C.
What is the InChIKey of 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid?
The InChIKey is KWKNKOGPISSYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O7/c1-3-28-16(25)7-5-20-12-8(6(15(23)24)4-19(20)2)10(17)11(18)13(21(26)27)9(12)14(7)22/h5-6H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid?
11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid has a molecular weight of 397.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid is sourced from PubChem (CID 139620093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).