(2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

About (2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 59002999) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-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)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID	59002999
Molecular Formula	C23H21FN4O4S
Molecular Weight	468.51 g/mol
Exact Mass	468.13
IUPAC Name	(2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-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(NCCSc3c[nH]c4ccccc34)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChI	InChI=1S/C23H21FN4O4S/c1-11-10-32-22-19(26-6-7-33-15-8-27-14-5-3-2-4-12(14)15)17(24)18(25)16-20(22)28(11)9-13(21(16)29)23(30)31/h2-5,8-9,11,26-27H,6-7,10,25H2,1H3,(H,30,31)/t11-/m0/s1
InChIKey	XAZDHQGTIJKJBT-NSHDSACASA-N
XLogP	4.06
TPSA	122.37 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-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)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 59002999) is (2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-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)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-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)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-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(NCCSc3c[nH]c4ccccc34)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is XAZDHQGTIJKJBT-NSHDSACASA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-11-10-32-22-19(26-6-7-33-15-8-27-14-5-3-2-4-12(14)15)17(24)18(25)16-20(22)28(11)9-13(21(16)29)23(30)31/h2-5,8-9,11,26-27H,6-7,10,25H2,1H3,(H,30,31)/t11-/m0/s1.

What are the key properties of (2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-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 468.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-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 59002999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).