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

C18H20FN3O5 — CID 68581433

IUPAC7-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
SMILESCN1COc2c(N3C[C@@H](O)C(C)(C)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C18H20FN3O5/c1-18(2)7-21(6-12(18)23)14-11(19)4-9-13-16(14)27-8-20(3)22(13)5-10(15(9)24)17(25)26/h4-5,12,23H,6-8H2,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyUFAJXSXUKOFIIY-GFCCVEGCSA-N
MW377.37 g/mol
LogP0.96
Rot. Bonds2

About 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

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 (PubChem CID 68581433) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID68581433
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name7-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
SMILESCN1COc2c(N3C[C@@H](O)C(C)(C)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C18H20FN3O5/c1-18(2)7-21(6-12(18)23)14-11(19)4-9-13-16(14)27-8-20(3)22(13)5-10(15(9)24)17(25)26/h4-5,12,23H,6-8H2,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyUFAJXSXUKOFIIY-GFCCVEGCSA-N
XLogP0.96
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-[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
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
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-[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
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-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
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-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
[6-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate;hydrochloride
CID 70111154
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1COc2c(N3C[C@@H](O)C(C)(C)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 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?
The InChIKey is UFAJXSXUKOFIIY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FN3O5/c1-18(2)7-21(6-12(18)23)14-11(19)4-9-13-16(14)27-8-20(3)22(13)5-10(15(9)24)17(25)26/h4-5,12,23H,6-8H2,1-3H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 377.37 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68581433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).