(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C42H49FN6O4S — CID 170401832

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 170401832) has the molecular formula C42H49FN6O4S and a molecular weight of 752.96 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

• Compound Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 170401832
• Molecular Formula: C42H49FN6O4S
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.35
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCC1c1nc(N(C)C3CC4(CC4)C3)ccc1F)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C42H49FN6O4S/c1-25-9-7-10-26(2)37(25)33-20-36-46-40(44-33)47-54(51,52)30-12-8-11-27(19-30)39(50)49(29(24-53-36)21-41(3,4)5)34-15-13-31(34)38-32(43)14-16-35(45-38)48(6)28-22-42(23-28)17-18-42/h7-12,14,16,19-20,28-29,31,34H,13,15,17-18,21-24H2,1-6H3,(H,44,46,47)/t29-,31?,34?/m1/s1
• InChIKey: YJMLLGCLAXKNJF-BBVCWLHFSA-N
• XLogP: 8.06
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 170401832) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCC1c1nc(N(C)C3CC4(CC4)C3)ccc1F)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The InChIKey is YJMLLGCLAXKNJF-BBVCWLHFSA-N. The full InChI is InChI=1S/C42H49FN6O4S/c1-25-9-7-10-26(2)37(25)33-20-36-46-40(44-33)47-54(51,52)30-12-8-11-27(19-30)39(50)49(29(24-53-36)21-41(3,4)5)34-15-13-31(34)38-32(43)14-16-35(45-38)48(6)28-22-42(23-28)17-18-42/h7-12,14,16,19-20,28-29,31,34H,13,15,17-18,21-24H2,1-6H3,(H,44,46,47)/t29-,31?,34?/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 752.96 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 170401832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).