(4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

C27H25ClF3N7O2S — CID 164596945

About (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

(4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (PubChem CID 164596945) has the molecular formula C27H25ClF3N7O2S and a molecular weight of 604.06 g/mol. Its IUPAC name is (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.

Molecular Properties

• Compound Name: (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
• PubChem CID: 164596945
• Molecular Formula: C27H25ClF3N7O2S
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.14
• IUPAC Name: (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
• SMILES: C[C@@H]1CN2c3c4c(nc5c(F)c(-c6c(F)cc(F)c7sc(N)nc67)c(Cl)cc35)O[C@H](CN(C)C)CN4C(=O)[C@H]2CN1
• InChI: InChI=1S/C27H25ClF3N7O2S/c1-10-7-37-16(6-33-10)26(39)38-9-11(8-36(2)3)40-25-23(38)22(37)12-4-13(28)17(19(31)20(12)34-25)18-14(29)5-15(30)24-21(18)35-27(32)41-24/h4-5,10-11,16,33H,6-9H2,1-3H3,(H2,32,35)/t10-,11-,16-/m1/s1
• InChIKey: WJFRYCYYQDDHHT-GLKRBJQHSA-N
• XLogP: 4.00
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?

The IUPAC name of (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (CID 164596945) is (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.

What is the SMILES notation for (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?

The canonical SMILES for (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is C[C@@H]1CN2c3c4c(nc5c(F)c(-c6c(F)cc(F)c7sc(N)nc67)c(Cl)cc35)O[C@H](CN(C)C)CN4C(=O)[C@H]2CN1.

What is the InChIKey of (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?

The InChIKey is WJFRYCYYQDDHHT-GLKRBJQHSA-N. The full InChI is InChI=1S/C27H25ClF3N7O2S/c1-10-7-37-16(6-33-10)26(39)38-9-11(8-36(2)3)40-25-23(38)22(37)12-4-13(28)17(19(31)20(12)34-25)18-14(29)5-15(30)24-21(18)35-27(32)41-24/h4-5,10-11,16,33H,6-9H2,1-3H3,(H2,32,35)/t10-,11-,16-/m1/s1.

What are the key properties of (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?

(4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one has a molecular weight of 604.06 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is sourced from PubChem (CID 164596945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).