(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

C22H22FN5O5 — CID 59003010

IUPAC(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
SMILESC[C@H]1COc2c(NCCCNC(=O)c3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C22H22FN5O5/c1-11-10-33-20-17(26-7-4-8-27-21(30)13-5-2-3-6-25-13)15(23)16(24)14-18(20)28(11)9-12(19(14)29)22(31)32/h2-3,5-6,9,11,26H,4,7-8,10,24H2,1H3,(H,27,30)(H,31,32)/t11-/m0/s1
InChIKeyKACPACLVYPGENW-NSHDSACASA-N
MW455.45 g/mol
LogP2.00
Rot. Bonds7

About (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

(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 (PubChem CID 59003010) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59003010
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Name(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
SMILESC[C@H]1COc2c(NCCCNC(=O)c3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C22H22FN5O5/c1-11-10-33-20-17(26-7-4-8-27-21(30)13-5-2-3-6-25-13)15(23)16(24)14-18(20)28(11)9-12(19(14)29)22(31)32/h2-3,5-6,9,11,26H,4,7-8,10,24H2,1H3,(H,27,30)(H,31,32)/t11-/m0/s1
InChIKeyKACPACLVYPGENW-NSHDSACASA-N
XLogP2.00
TPSA148.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 52.00
H-Bond Donors ≤ 54
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-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002918
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
ethyl (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 70670284
(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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002826
(2S)-7,8-difluoro-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 59002869
(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
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
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-12,1'-cyclobutane]-3-carboxylic acid
CID 58134707
(2S)-8-amino-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N-cyclopentylpyrimidin-2-amine
CID 158661971
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1COc2c(NCCCNC(=O)c3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (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?
The InChIKey is KACPACLVYPGENW-NSHDSACASA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-11-10-33-20-17(26-7-4-8-27-21(30)13-5-2-3-6-25-13)15(23)16(24)14-18(20)28(11)9-12(19(14)29)22(31)32/h2-3,5-6,9,11,26H,4,7-8,10,24H2,1H3,(H,27,30)(H,31,32)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59003010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).