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

C21H17FN4O6 — CID 163850124

IUPAC7-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
SMILESCN1COc2c(N3CC/C(=N\C(=O)c4ccco4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H17FN4O6/c1-24-10-32-19-16-12(18(27)13(21(29)30)9-26(16)24)7-14(22)17(19)25-5-4-11(8-25)23-20(28)15-3-2-6-31-15/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,29,30)/b23-11+
InChIKeyOTQRGVASHZKZPB-FOKLQQMPSA-N
MW440.39 g/mol
LogP1.84
Rot. Bonds3

About 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

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 (PubChem CID 163850124) has the molecular formula C21H17FN4O6 and a molecular weight of 440.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID163850124
Molecular FormulaC21H17FN4O6
Molecular Weight440.39 g/mol
Exact Mass440.11
IUPAC Name7-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
SMILESCN1COc2c(N3CC/C(=N\C(=O)c4ccco4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H17FN4O6/c1-24-10-32-19-16-12(18(27)13(21(29)30)9-26(16)24)7-14(22)17(19)25-5-4-11(8-25)23-20(28)15-3-2-6-31-15/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,29,30)/b23-11+
InChIKeyOTQRGVASHZKZPB-FOKLQQMPSA-N
XLogP1.84
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-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-[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-[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-[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-[(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-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-[(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
ethyl 7-fluoro-2-methyl-10-oxo-6-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 14576665
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1COc2c(N3CC/C(=N\C(=O)c4ccco4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 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?
The InChIKey is OTQRGVASHZKZPB-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H17FN4O6/c1-24-10-32-19-16-12(18(27)13(21(29)30)9-26(16)24)7-14(22)17(19)25-5-4-11(8-25)23-20(28)15-3-2-6-31-15/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,29,30)/b23-11+.
What are the key properties of 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?
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 has a molecular weight of 440.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163850124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).