12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol

C31H33ClF2N6O3S — CID 175612725

About 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol

12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol (PubChem CID 175612725) has the molecular formula C31H33ClF2N6O3S and a molecular weight of 643.16 g/mol. Its IUPAC name is 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol.

Molecular Properties

• Compound Name: 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
• PubChem CID: 175612725
• Molecular Formula: C31H33ClF2N6O3S
• Molecular Weight: 643.16 g/mol
• Exact Mass: 642.20
• IUPAC Name: 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
• SMILES: C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)nc56)c(F)c4n2)OCC2N3CCCC2(C)O)C1
• InChI: InChI=1S/C31H33ClF2N6O3S/c1-15-11-31(8-4-9-39(31)12-15)14-43-29-37-24-20-25(42-13-18-30(2,41)7-3-10-40(18)27(20)38-29)21(32)19(22(24)34)16-5-6-17(33)26-23(16)36-28(35)44-26/h5-6,15,18,41H,3-4,7-14H2,1-2H3,(H2,35,36)/t15-,18?,30?,31?/m1/s1
• InChIKey: OKTQNVDRZKOMJT-VFXOJMKKSA-N
• XLogP: 5.79
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.16
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?

The IUPAC name of 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol (CID 175612725) is 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol.

What is the SMILES notation for 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?

The canonical SMILES for 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol is C[C@H]1CN2CCCC2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)nc56)c(F)c4n2)OCC2N3CCCC2(C)O)C1.

What is the InChIKey of 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?

The InChIKey is OKTQNVDRZKOMJT-VFXOJMKKSA-N. The full InChI is InChI=1S/C31H33ClF2N6O3S/c1-15-11-31(8-4-9-39(31)12-15)14-43-29-37-24-20-25(42-13-18-30(2,41)7-3-10-40(18)27(20)38-29)21(32)19(22(24)34)16-5-6-17(33)26-23(16)36-28(35)44-26/h5-6,15,18,41H,3-4,7-14H2,1-2H3,(H2,35,36)/t15-,18?,30?,31?/m1/s1.

What are the key properties of 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol?

12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol has a molecular weight of 643.16 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-11-chloro-13-fluoro-6-methyl-16-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol is sourced from PubChem (CID 175612725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).