(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C60H79ClF4N14O8S2 — CID 161343804

About (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 161343804) has the molecular formula C60H79ClF4N14O8S2 and a molecular weight of 1299.96 g/mol. Its IUPAC name is (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 161343804
• Molecular Formula: C60H79ClF4N14O8S2
• Molecular Weight: 1299.96 g/mol
• Exact Mass: 1298.53
• IUPAC Name: (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5CCC(F)(F)CC5)C4=O)nc3N1C2.O=C1NCCN1CC1CCC(F)(F)CC1
• InChI: InChI=1S/C30H39F2N7O4S.C20H24ClN5O3S.C10H16F2N2O/c1-29(2)17-21-5-4-14-33-23-6-3-7-25(34-23)44(42,43)36-27(40)22-8-9-24(35-26(22)39(29)19-21)38-16-15-37(28(38)41)18-20-10-12-30(31,32)13-11-20;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;11-10(12)3-1-8(2-4-10)7-14-6-5-13-9(14)15/h3,6-9,20-21H,4-5,10-19H2,1-2H3,(H,33,34)(H,36,40);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8H,1-7H2,(H,13,15)/t21-;13-;/m00./s1
• InChIKey: VNALQPPMOYOGMO-FXTHMXJMSA-N
• XLogP: 9.37
• TPSA: 264.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.96
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 161343804) is (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5CCC(F)(F)CC5)C4=O)nc3N1C2.O=C1NCCN1CC1CCC(F)(F)CC1.

What is the InChIKey of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is VNALQPPMOYOGMO-FXTHMXJMSA-N. The full InChI is InChI=1S/C30H39F2N7O4S.C20H24ClN5O3S.C10H16F2N2O/c1-29(2)17-21-5-4-14-33-23-6-3-7-25(34-23)44(42,43)36-27(40)22-8-9-24(35-26(22)39(29)19-21)38-16-15-37(28(38)41)18-20-10-12-30(31,32)13-11-20;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;11-10(12)3-1-8(2-4-10)7-14-6-5-13-9(14)15/h3,6-9,20-21H,4-5,10-19H2,1-2H3,(H,33,34)(H,36,40);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8H,1-7H2,(H,13,15)/t21-;13-;/m00./s1.

What are the key properties of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1299.96 g/mol, XLogP of 9.37, 5 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-[(4,4-difluorocyclohexyl)methyl]imidazolidin-2-one;(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 161343804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).