(8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one

C22H24FN3O3 — CID 59075907

IUPAC(8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one
SMILESCC(=O)c1cc2c3c(c(N4C[C@H]5CC6C[C@]6(N)[C@H]5C4)c(F)cn3c1=O)OC[C@@H]2C
InChIInChI=1S/C22H24FN3O3/c1-10-9-29-20-18-14(10)4-15(11(2)27)21(28)26(18)8-17(23)19(20)25-6-12-3-13-5-22(13,24)16(12)7-25/h4,8,10,12-13,16H,3,5-7,9,24H2,1-2H3/t10-,12+,13?,16-,22+/m0/s1
InChIKeyMANOJBYZFIFEBO-IYDQELONSA-N
MW397.45 g/mol
LogP2.31
Rot. Bonds2

About (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one

(8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one (PubChem CID 59075907) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one.

Molecular Properties

Compound Name(8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one
PubChem CID59075907
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one
SMILESCC(=O)c1cc2c3c(c(N4C[C@H]5CC6C[C@]6(N)[C@H]5C4)c(F)cn3c1=O)OC[C@@H]2C
InChIInChI=1S/C22H24FN3O3/c1-10-9-29-20-18-14(10)4-15(11(2)27)21(28)26(18)8-17(23)19(20)25-6-12-3-13-5-22(13,24)16(12)7-25/h4,8,10,12-13,16H,3,5-7,9,24H2,1-2H3/t10-,12+,13?,16-,22+/m0/s1
InChIKeyMANOJBYZFIFEBO-IYDQELONSA-N
XLogP2.31
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one with MolForge

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Related Compounds

3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one
CID 59075913
7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 18738610
1-cyclopropyl-7,9-difluoro-8-(3-methylpyrrolidin-1-yl)-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 139719077
1-cyclopropyl-8-(3,5-dimethylpiperazin-1-yl)-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 78192833
(2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 164614954
[(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride
CID 10598295
(2S)-6-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]-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 11372380
[6-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-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
CID 67756795
(2S)-6-(2,6-dimethylmorpholin-4-yl)-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 86573517
9-acetyl-7-amino-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231576
(2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135369841
8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 22211272

Frequently Asked Questions

What is the IUPAC name of (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one?
The IUPAC name of (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one (CID 59075907) is (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one.
What is the SMILES notation for (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one?
The canonical SMILES for (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one is CC(=O)c1cc2c3c(c(N4C[C@H]5CC6C[C@]6(N)[C@H]5C4)c(F)cn3c1=O)OC[C@@H]2C.
What is the InChIKey of (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one?
The InChIKey is MANOJBYZFIFEBO-IYDQELONSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-10-9-29-20-18-14(10)4-15(11(2)27)21(28)26(18)8-17(23)19(20)25-6-12-3-13-5-22(13,24)16(12)7-25/h4,8,10,12-13,16H,3,5-7,9,24H2,1-2H3/t10-,12+,13?,16-,22+/m0/s1.
What are the key properties of (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one?
(8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one has a molecular weight of 397.45 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-11-acetyl-4-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-3-fluoro-8-methyl-6-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,4,9(13),10-tetraen-12-one is sourced from PubChem (CID 59075907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).