11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C27H28FN5O3 — CID 143541610

IUPAC11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCC(=O)c1cn2c3c(c(NCCNc4cc(C)nc5ccc(C)cc45)c(F)c(N)c3c1=O)OCC2C
InChIInChI=1S/C27H28FN5O3/c1-13-5-6-19-17(9-13)20(10-14(2)32-19)30-7-8-31-24-22(28)23(29)21-25-27(24)36-12-15(3)33(25)11-18(16(4)34)26(21)35/h5-6,9-11,15,31H,7-8,12,29H2,1-4H3,(H,30,32)
InChIKeyBKNJNEXEOUFDGU-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.57
Rot. Bonds6

About 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 143541610) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID143541610
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCC(=O)c1cn2c3c(c(NCCNc4cc(C)nc5ccc(C)cc45)c(F)c(N)c3c1=O)OCC2C
InChIInChI=1S/C27H28FN5O3/c1-13-5-6-19-17(9-13)20(10-14(2)32-19)30-7-8-31-24-22(28)23(29)21-25-27(24)36-12-15(3)33(25)11-18(16(4)34)26(21)35/h5-6,9-11,15,31H,7-8,12,29H2,1-4H3,(H,30,32)
InChIKeyBKNJNEXEOUFDGU-UHFFFAOYSA-N
XLogP4.57
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[3-(pyridine-2-carbonylamino)propylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59003010
(2S)-8-amino-6-[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59003002
(2S)-8-amino-7-fluoro-2-methyl-6-(2-methylbutan-2-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170193064
(2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 70670463
(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
CID 88885556
ethyl 6-cyclopropyl-7,8-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 15136244
(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002910
N'-(2,6-dimethylquinolin-4-yl)ethane-1,2-diamine
CID 3132199
8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-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 58134771
7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 146286831
(2S)-7-fluoro-2-methyl-6-[2-[methyl(2-oxoethyl)amino]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170455630

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 143541610) is 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is CC(=O)c1cn2c3c(c(NCCNc4cc(C)nc5ccc(C)cc45)c(F)c(N)c3c1=O)OCC2C.
What is the InChIKey of 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is BKNJNEXEOUFDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-13-5-6-19-17(9-13)20(10-14(2)32-19)30-7-8-31-24-22(28)23(29)21-25-27(24)36-12-15(3)33(25)11-18(16(4)34)26(21)35/h5-6,9-11,15,31H,7-8,12,29H2,1-4H3,(H,30,32).
What are the key properties of 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 489.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 143541610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).