(2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride

C66H72Cl2F3N23O6 — CID 159321962

About (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride

(2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride (PubChem CID 159321962) has the molecular formula C66H72Cl2F3N23O6 and a molecular weight of 1411.36 g/mol. Its IUPAC name is (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride
• PubChem CID: 159321962
• Molecular Formula: C66H72Cl2F3N23O6
• Molecular Weight: 1411.36 g/mol
• Exact Mass: 1409.54
• IUPAC Name: (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride
• SMILES: CCN(CCCNc1c(F)c(N)c2c(=O)c(-c3ncn[nH]3)cn3c2c1OC[C@@H]3C)c1ccccc1.C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(-c4nn[nH]n4)cn1c23.C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4ncn[nH]4)cn1c23.Cl.Cl
• InChI: InChI=1S/C25H28FN7O2.C21H21FN8O2.C20H21FN8O2.2ClH/c1-3-32(16-8-5-4-6-9-16)11-7-10-28-21-19(26)20(27)18-22-24(21)35-13-15(2)33(22)12-17(23(18)34)25-29-14-30-31-25;1-11-10-32-20-17(25-8-4-6-12-5-2-3-7-24-12)15(22)16(23)14-18(20)30(11)9-13(19(14)31)21-26-28-29-27-21;1-11-8-31-19-16(24-3-2-5-28-6-4-23-10-28)14(21)15(22)13-17(19)29(11)7-12(18(13)30)20-25-9-26-27-20;;/h4-6,8-9,12,14-15,28H,3,7,10-11,13,27H2,1-2H3,(H,29,30,31);2-3,5,7,9,11,25H,4,6,8,10,23H2,1H3,(H,26,27,28,29);4,6-7,9-11,24H,2-3,5,8,22H2,1H3,(H,25,26,27);2*1H/t15-;2*11-;;/m000../s1
• InChIKey: XLIANVKICPUJHV-LFUVJLJGSA-N
• XLogP: 9.09
• TPSA: 379.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.36
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride?

The IUPAC name of (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride (CID 159321962) is (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride.

What is the SMILES notation for (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride?

The canonical SMILES for (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride is CCN(CCCNc1c(F)c(N)c2c(=O)c(-c3ncn[nH]3)cn3c2c1OC[C@@H]3C)c1ccccc1.C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(-c4nn[nH]n4)cn1c23.C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4ncn[nH]4)cn1c23.Cl.Cl.

What is the InChIKey of (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride?

The InChIKey is XLIANVKICPUJHV-LFUVJLJGSA-N. The full InChI is InChI=1S/C25H28FN7O2.C21H21FN8O2.C20H21FN8O2.2ClH/c1-3-32(16-8-5-4-6-9-16)11-7-10-28-21-19(26)20(27)18-22-24(21)35-13-15(2)33(22)12-17(23(18)34)25-29-14-30-31-25;1-11-10-32-20-17(25-8-4-6-12-5-2-3-7-24-12)15(22)16(23)14-18(20)30(11)9-13(19(14)31)21-26-28-29-27-21;1-11-8-31-19-16(24-3-2-5-28-6-4-23-10-28)14(21)15(22)13-17(19)29(11)7-12(18(13)30)20-25-9-26-27-20;;/h4-6,8-9,12,14-15,28H,3,7,10-11,13,27H2,1-2H3,(H,29,30,31);2-3,5,7,9,11,25H,4,6,8,10,23H2,1H3,(H,26,27,28,29);4,6-7,9-11,24H,2-3,5,8,22H2,1H3,(H,25,26,27);2*1H/t15-;2*11-;;/m000../s1.

What are the key properties of (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride?

(2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride has a molecular weight of 1411.36 g/mol, XLogP of 9.09, 20 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride is sourced from PubChem (CID 159321962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).