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

C17H16F2N2O5 — CID 139620076

IUPAC2-(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
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c(CC(=O)O)c3c1=O)CCN2C
InChIInChI=1S/C17H16F2N2O5/c1-3-26-17(25)10-7-21-15-8(4-5-20(21)2)13(18)14(19)9(6-11(22)23)12(15)16(10)24/h7H,3-6H2,1-2H3,(H,22,23)
InChIKeyNNPGGVVOBKOBGX-UHFFFAOYSA-N
MW366.32 g/mol
LogP1.21
Rot. Bonds4

About 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

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 (PubChem CID 139620076) has the molecular formula C17H16F2N2O5 and a molecular weight of 366.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID139620076
Molecular FormulaC17H16F2N2O5
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name2-(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
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c(CC(=O)O)c3c1=O)CCN2C
InChIInChI=1S/C17H16F2N2O5/c1-3-26-17(25)10-7-21-15-8(4-5-20(21)2)13(18)14(19)9(6-11(22)23)12(15)16(10)24/h7H,3-6H2,1-2H3,(H,22,23)
InChIKeyNNPGGVVOBKOBGX-UHFFFAOYSA-N
XLogP1.21
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
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
8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67813262
7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 139620097
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
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14774106
ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 68582190
ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 167361002
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cn2c3c(c(F)c(F)c(CC(=O)O)c3c1=O)CCN2C.
What is the InChIKey of 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?
The InChIKey is NNPGGVVOBKOBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5/c1-3-26-17(25)10-7-21-15-8(4-5-20(21)2)13(18)14(19)9(6-11(22)23)12(15)16(10)24/h7H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 366.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139620076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).