(2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

About (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 170455630) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name	(2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID	170455630
Molecular Formula	C18H20FN3O5
Molecular Weight	377.37 g/mol
Exact Mass	377.14
IUPAC Name	(2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILES	C[C@H]1COc2c(NCCN(C)CC=O)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI	InChI=1S/C18H20FN3O5/c1-10-9-27-17-14(20-3-4-21(2)5-6-23)13(19)7-11-15(17)22(10)8-12(16(11)24)18(25)26/h6-8,10,20H,3-5,9H2,1-2H3,(H,25,26)/t10-/m0/s1
InChIKey	RDFAYLCROSXRMD-JTQLQIEISA-N
XLogP	1.33
TPSA	100.87 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.37
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 170455630) is (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(NCCN(C)CC=O)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is RDFAYLCROSXRMD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20FN3O5/c1-10-9-27-17-14(20-3-4-21(2)5-6-23)13(19)7-11-15(17)22(10)8-12(16(11)24)18(25)26/h6-8,10,20H,3-5,9H2,1-2H3,(H,25,26)/t10-/m0/s1.

What are the key properties of (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 170455630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).