(1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride

C80H91Cl2F4N11O14S4 — CID 158695838

About (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride

(1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride (PubChem CID 158695838) has the molecular formula C80H91Cl2F4N11O14S4 and a molecular weight of 1705.84 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride
• PubChem CID: 158695838
• Molecular Formula: C80H91Cl2F4N11O14S4
• Molecular Weight: 1705.84 g/mol
• Exact Mass: 1703.49
• IUPAC Name: (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3nc4ccccc4s3)CN2C1=O.Cl.Cl.N[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3nc4ccccc4s3)CN2C1=O
• InChI: InChI=1S/C43H49F2N5O8S2.C37H40F2N6O6S2.2ClH/c1-41(2,3)58-35(52)19-25-11-5-4-10-18-43(44,45)22-26-21-42(26,40(54)49-60(55,56)28-16-17-28)23-33(51)32-20-27(24-50(32)39(25)53)57-37-36(46-29-12-6-7-13-30(29)47-37)38-48-31-14-8-9-15-34(31)59-38;38-37(39)15-7-1-2-8-24(40)34(47)45-20-22(16-28(45)29(46)19-36(17-21(36)18-37)35(48)44-53(49,50)23-13-14-23)51-32-31(41-25-9-3-4-10-26(25)42-32)33-43-27-11-5-6-12-30(27)52-33;;/h6-9,12-15,25-28,32H,4-5,10-11,16-24H2,1-3H3,(H,49,54);3-6,9-12,21-24,28H,1-2,7-8,13-20,40H2,(H,44,48);2*1H/t25-,26+,27-,32+,42-;21-,22+,24-,28-,36+;;/m10../s1
• InChIKey: KHGQPTIGYASZNV-ZXPNTJBOSA-N
• XLogP: 13.16
• TPSA: 349.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.84
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride?

The IUPAC name of (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride (CID 158695838) is (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride is CC(C)(C)OC(=O)C[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3nc4ccccc4s3)CN2C1=O.Cl.Cl.N[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3nc4ccccc4s3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride?

The InChIKey is KHGQPTIGYASZNV-ZXPNTJBOSA-N. The full InChI is InChI=1S/C43H49F2N5O8S2.C37H40F2N6O6S2.2ClH/c1-41(2,3)58-35(52)19-25-11-5-4-10-18-43(44,45)22-26-21-42(26,40(54)49-60(55,56)28-16-17-28)23-33(51)32-20-27(24-50(32)39(25)53)57-37-36(46-29-12-6-7-13-30(29)47-37)38-48-31-14-8-9-15-34(31)59-38;38-37(39)15-7-1-2-8-24(40)34(47)45-20-22(16-28(45)29(46)19-36(17-21(36)18-37)35(48)44-53(49,50)23-13-14-23)51-32-31(41-25-9-3-4-10-26(25)42-32)33-43-27-11-5-6-12-30(27)52-33;;/h6-9,12-15,25-28,32H,4-5,10-11,16-24H2,1-3H3,(H,49,54);3-6,9-12,21-24,28H,1-2,7-8,13-20,40H2,(H,44,48);2*1H/t25-,26+,27-,32+,42-;21-,22+,24-,28-,36+;;/m10../s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride?

(1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride has a molecular weight of 1705.84 g/mol, XLogP of 13.16, 14 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-amino-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxamide;tert-butyl 2-[(1S,4R,6S,14R,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;dihydrochloride is sourced from PubChem (CID 158695838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).