(10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C26H29ClF5N7O3S — CID 178022099

About (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

(10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 178022099) has the molecular formula C26H29ClF5N7O3S and a molecular weight of 650.07 g/mol. Its IUPAC name is (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

• Compound Name: (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• PubChem CID: 178022099
• Molecular Formula: C26H29ClF5N7O3S
• Molecular Weight: 650.07 g/mol
• Exact Mass: 649.17
• IUPAC Name: (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• SMILES: C[C@H]1C[C@@H](C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2Cl)n2c1c(N1CCNCC1)c(=O)n1nc(C3=CCCCOC3)nc21
• InChI: InChI=1S/C26H29ClF5N7O3S/c1-15-12-20(24(40)34-19-6-5-17(13-18(19)27)43(28,29,30,31)32)38-21(15)22(37-9-7-33-8-10-37)25(41)39-26(38)35-23(36-39)16-4-2-3-11-42-14-16/h4-6,13,15,20,33H,2-3,7-12,14H2,1H3,(H,34,40)/t15-,20-/m0/s1
• InChIKey: SSFZRWNHBQZYSB-YWZLYKJASA-N
• XLogP: 5.49
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The IUPAC name of (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 178022099) is (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

What is the SMILES notation for (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The canonical SMILES for (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is C[C@H]1C[C@@H](C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2Cl)n2c1c(N1CCNCC1)c(=O)n1nc(C3=CCCCOC3)nc21.

What is the InChIKey of (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The InChIKey is SSFZRWNHBQZYSB-YWZLYKJASA-N. The full InChI is InChI=1S/C26H29ClF5N7O3S/c1-15-12-20(24(40)34-19-6-5-17(13-18(19)27)43(28,29,30,31)32)38-21(15)22(37-9-7-33-8-10-37)25(41)39-26(38)35-23(36-39)16-4-2-3-11-42-14-16/h4-6,13,15,20,33H,2-3,7-12,14H2,1H3,(H,34,40)/t15-,20-/m0/s1.

What are the key properties of (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

(10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 650.07 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 178022099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).