(11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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

C41H47FN6O4S — CID 163245302

About (11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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 163245302) has the molecular formula C41H47FN6O4S and a molecular weight of 738.93 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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: 163245302
• Molecular Formula: C41H47FN6O4S
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.34
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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)CO2
• InChI: InChI=1S/C41H47FN6O4S/c1-24(2)18-28-23-52-36-20-33(37-25(3)8-6-9-26(37)4)43-40(45-36)46-53(50,51)30-11-7-10-27(19-30)39(49)48(28)34-14-12-31(34)38-32(42)13-15-35(44-38)47(5)29-21-41(22-29)16-17-41/h6-11,13,15,19-20,24,28-29,31,34H,12,14,16-18,21-23H2,1-5H3,(H,43,45,46)/t28-,31?,34?/m1/s1
• InChIKey: WKAJLXRHCAXTSS-GWTBAIFWSA-N
• XLogP: 7.67
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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 163245302) is (11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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 WKAJLXRHCAXTSS-GWTBAIFWSA-N. The full InChI is InChI=1S/C41H47FN6O4S/c1-24(2)18-28-23-52-36-20-33(37-25(3)8-6-9-26(37)4)43-40(45-36)46-53(50,51)30-11-7-10-27(19-30)39(49)48(28)34-14-12-31(34)38-32(42)13-15-35(44-38)47(5)29-21-41(22-29)16-17-41/h6-11,13,15,19-20,24,28-29,31,34H,12,14,16-18,21-23H2,1-5H3,(H,43,45,46)/t28-,31?,34?/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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 738.93 g/mol, XLogP of 7.67, 7 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)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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 163245302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).