8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C21H21FN4O4 — CID 59002876

IUPAC8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC1(C)COc2c(NCCc3ccncc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H21FN4O4/c1-21(2)10-30-19-16(25-8-5-11-3-6-24-7-4-11)14(22)15(23)13-17(19)26(21)9-12(18(13)27)20(28)29/h3-4,6-7,9,25H,5,8,10,23H2,1-2H3,(H,28,29)
InChIKeyBOEQFABJQYDTAG-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.60
Rot. Bonds5

About 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 59002876) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID59002876
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC1(C)COc2c(NCCc3ccncc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H21FN4O4/c1-21(2)10-30-19-16(25-8-5-11-3-6-24-7-4-11)14(22)15(23)13-17(19)26(21)9-12(18(13)27)20(28)29/h3-4,6-7,9,25H,5,8,10,23H2,1-2H3,(H,28,29)
InChIKeyBOEQFABJQYDTAG-UHFFFAOYSA-N
XLogP2.60
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-amino-7-fluoro-2-methyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 24753034
6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25254139
6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25253820
8-amino-7-fluoro-10-oxo-6-(2-piperidin-1-ylsulfonylethylamino)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 25252892
8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002918
6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25253983
5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 24753108
5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(4-hydroxyphenyl)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 24753374
8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 25255078
11-acetyl-8-amino-7-fluoro-6-[2-(3-phenylpyrrolidin-1-yl)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 58134814
11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 58134863
8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 135878198

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 59002876) is 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-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 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC1(C)COc2c(NCCc3ccncc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is BOEQFABJQYDTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-21(2)10-30-19-16(25-8-5-11-3-6-24-7-4-11)14(22)15(23)13-17(19)26(21)9-12(18(13)27)20(28)29/h3-4,6-7,9,25H,5,8,10,23H2,1-2H3,(H,28,29).
What are the key properties of 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 59002876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).