(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

C43H44F3N11O8 — CID 158661971

About (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

(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 (PubChem CID 158661971) has the molecular formula C43H44F3N11O8 and a molecular weight of 899.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158661971
• Molecular Formula: C43H44F3N11O8
• Molecular Weight: 899.89 g/mol
• Exact Mass: 899.33
• IUPAC Name: (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
• SMILES: C[C@H]1COc2c(F)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CC[C@@H](Nc4ncccn4)C3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.c1cnc(NC2CCCC2)nc1
• InChI: InChI=1S/C21H21FN6O4.C13H10F2N2O4.C9H13N3/c1-10-9-32-19-16-13(18(29)12(20(30)31)8-28(10)16)15(23)14(22)17(19)27-6-3-11(7-27)26-21-24-4-2-5-25-21;1-4-3-21-12-8(15)7(14)9(16)6-10(12)17(4)2-5(11(6)18)13(19)20;1-2-5-8(4-1)12-9-10-6-3-7-11-9/h2,4-5,8,10-11H,3,6-7,9,23H2,1H3,(H,30,31)(H,24,25,26);2,4H,3,16H2,1H3,(H,19,20);3,6-8H,1-2,4-5H2,(H,10,11,12)/t10-,11+;4-;/m00./s1
• InChIKey: ICWFEJSZLLNHMY-UEHONKRPSA-N
• XLogP: 5.20
• TPSA: 267.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.89
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1COc2c(F)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CC[C@@H](Nc4ncccn4)C3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.c1cnc(NC2CCCC2)nc1.

What is the InChIKey of (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?

The InChIKey is ICWFEJSZLLNHMY-UEHONKRPSA-N. The full InChI is InChI=1S/C21H21FN6O4.C13H10F2N2O4.C9H13N3/c1-10-9-32-19-16-13(18(29)12(20(30)31)8-28(10)16)15(23)14(22)17(19)27-6-3-11(7-27)26-21-24-4-2-5-25-21;1-4-3-21-12-8(15)7(14)9(16)6-10(12)17(4)2-5(11(6)18)13(19)20;1-2-5-8(4-1)12-9-10-6-3-7-11-9/h2,4-5,8,10-11H,3,6-7,9,23H2,1H3,(H,30,31)(H,24,25,26);2,4H,3,16H2,1H3,(H,19,20);3,6-8H,1-2,4-5H2,(H,10,11,12)/t10-,11+;4-;/m00./s1.

What are the key properties of (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?

(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 has a molecular weight of 899.89 g/mol, XLogP of 5.20, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158661971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).