(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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

C32H33FN4O4S — CID 163243426

IUPAC(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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
SMILESCc1cccc(C)c1-c1nc2nc(c1F)O[C@H](c1ccc(C(C)(C)C)cc1)[C@@H](C)NC(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C32H33FN4O4S/c1-18-9-7-10-19(2)25(18)27-26(33)30-36-31(35-27)37-42(39,40)24-12-8-11-22(17-24)29(38)34-20(3)28(41-30)21-13-15-23(16-14-21)32(4,5)6/h7-17,20,28H,1-6H3,(H,34,38)(H,35,36,37)/t20-,28+/m1/s1
InChIKeyNSBXTXJJCDSKNU-NGOKVRLYSA-N
MW588.71 g/mol
LogP6.25
Rot. Bonds2

About (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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

(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 163243426) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 CID163243426
Molecular FormulaC32H33FN4O4S
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC Name(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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
SMILESCc1cccc(C)c1-c1nc2nc(c1F)O[C@H](c1ccc(C(C)(C)C)cc1)[C@@H](C)NC(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C32H33FN4O4S/c1-18-9-7-10-19(2)25(18)27-26(33)30-36-31(35-27)37-42(39,40)24-12-8-11-22(17-24)29(38)34-20(3)28(41-30)21-13-15-23(16-14-21)32(4,5)6/h7-17,20,28H,1-6H3,(H,34,38)(H,35,36,37)/t20-,28+/m1/s1
InChIKeyNSBXTXJJCDSKNU-NGOKVRLYSA-N
XLogP6.25
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 163243426) is (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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-c1nc2nc(c1F)O[C@H](c1ccc(C(C)(C)C)cc1)[C@@H](C)NC(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 NSBXTXJJCDSKNU-NGOKVRLYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-18-9-7-10-19(2)25(18)27-26(33)30-36-31(35-27)37-42(39,40)24-12-8-11-22(17-24)29(38)34-20(3)28(41-30)21-13-15-23(16-14-21)32(4,5)6/h7-17,20,28H,1-6H3,(H,34,38)(H,35,36,37)/t20-,28+/m1/s1.
What are the key properties of (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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?
(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 588.71 g/mol, XLogP of 6.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-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 163243426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).