(7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C34H42ClF3N2O5S — CID 155042392

About (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

(7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 155042392) has the molecular formula C34H42ClF3N2O5S and a molecular weight of 683.23 g/mol. Its IUPAC name is (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 155042392
• Molecular Formula: C34H42ClF3N2O5S
• Molecular Weight: 683.23 g/mol
• Exact Mass: 682.25
• IUPAC Name: (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• SMILES: CC1CCC[C@@H]([C@@H](O)C(F)(F)F)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1C
• InChI: InChI=1S/C34H42ClF3N2O5S/c1-20-5-3-7-27(31(41)34(36,37)38)26-11-8-24(26)17-40-18-33(14-4-6-22-15-25(35)10-12-28(22)33)19-45-30-13-9-23(16-29(30)40)32(42)39-46(43,44)21(20)2/h9-10,12-13,15-16,20-21,24,26-27,31,41H,3-8,11,14,17-19H2,1-2H3,(H,39,42)/t20?,21?,24?,26?,27-,31-,33?/m1/s1
• InChIKey: OPXKGFKDZNWVRZ-OELSYKPGSA-N
• XLogP: 6.65
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.23
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 155042392) is (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

What is the SMILES notation for (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is CC1CCC[C@@H]([C@@H](O)C(F)(F)F)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1C.

What is the InChIKey of (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The InChIKey is OPXKGFKDZNWVRZ-OELSYKPGSA-N. The full InChI is InChI=1S/C34H42ClF3N2O5S/c1-20-5-3-7-27(31(41)34(36,37)38)26-11-8-24(26)17-40-18-33(14-4-6-22-15-25(35)10-12-28(22)33)19-45-30-13-9-23(16-29(30)40)32(42)39-46(43,44)21(20)2/h9-10,12-13,15-16,20-21,24,26-27,31,41H,3-8,11,14,17-19H2,1-2H3,(H,39,42)/t20?,21?,24?,26?,27-,31-,33?/m1/s1.

What are the key properties of (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

(7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 683.23 g/mol, XLogP of 6.65, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 155042392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).