7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C21H20FN5O5S — CID 44609977

IUPAC7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCc1ncsc1C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
InChIInChI=1S/C21H20FN5O5S/c1-11-19(33-9-23-11)20(29)26-5-3-25(4-6-26)16-14(22)7-12-15-18(16)32-10-24(2)27(15)8-13(17(12)28)21(30)31/h7-9H,3-6,10H2,1-2H3,(H,30,31)
InChIKeyCCRUOTNNOOXDHW-UHFFFAOYSA-N
MW473.49 g/mol
LogP1.48
Rot. Bonds3

About 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 44609977) has the molecular formula C21H20FN5O5S and a molecular weight of 473.49 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID44609977
Molecular FormulaC21H20FN5O5S
Molecular Weight473.49 g/mol
Exact Mass473.12
IUPAC Name7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCc1ncsc1C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
InChIInChI=1S/C21H20FN5O5S/c1-11-19(33-9-23-11)20(29)26-5-3-25(4-6-26)16-14(22)7-12-15-18(16)32-10-24(2)27(15)8-13(17(12)28)21(30)31/h7-9H,3-6,10H2,1-2H3,(H,30,31)
InChIKeyCCRUOTNNOOXDHW-UHFFFAOYSA-N
XLogP1.48
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride
CID 14576609
7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 44609830
7-fluoro-2-methyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;3-methyl-1,2-oxazol-5-amine
CID 143855101
6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67084499
7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 14576633
7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 19853376
7-fluoro-6-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 68581433
7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 74950864
6-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 14988969
6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67769692
7-fluoro-6-[3-(furan-2-carbonylimino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 163850124
acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 143923833

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 44609977) is 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is Cc1ncsc1C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1.
What is the InChIKey of 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is CCRUOTNNOOXDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O5S/c1-11-19(33-9-23-11)20(29)26-5-3-25(4-6-26)16-14(22)7-12-15-18(16)32-10-24(2)27(15)8-13(17(12)28)21(30)31/h7-9H,3-6,10H2,1-2H3,(H,30,31).
What are the key properties of 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 473.49 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-6-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 44609977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).