(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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

C37H42FN5O5S — CID 171464577

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(C3CCOCC3)cc1F)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C37H42FN5O5S/c1-23-8-6-9-24(2)34(23)31-18-33-41-36(40-31)42-49(45,46)29-11-7-10-26(16-29)35(44)43(28(22-48-33)19-37(3,4)5)21-32-30(38)17-27(20-39-32)25-12-14-47-15-13-25/h6-11,16-18,20,25,28H,12-15,19,21-22H2,1-5H3,(H,40,41,42)/t28-/m1/s1
InChIKeyYLTFDALNYKDACS-MUUNZHRXSA-N
MW687.84 g/mol
LogP6.83
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 171464577) has the molecular formula C37H42FN5O5S and a molecular weight of 687.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 CID171464577
Molecular FormulaC37H42FN5O5S
Molecular Weight687.84 g/mol
Exact Mass687.29
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(C3CCOCC3)cc1F)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C37H42FN5O5S/c1-23-8-6-9-24(2)34(23)31-18-33-41-36(40-31)42-49(45,46)29-11-7-10-26(16-29)35(44)43(28(22-48-33)19-37(3,4)5)21-32-30(38)17-27(20-39-32)25-12-14-47-15-13-25/h6-11,16-18,20,25,28H,12-15,19,21-22H2,1-5H3,(H,40,41,42)/t28-/m1/s1
InChIKeyYLTFDALNYKDACS-MUUNZHRXSA-N
XLogP6.83
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 171464577) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(C3CCOCC3)cc1F)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 YLTFDALNYKDACS-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H42FN5O5S/c1-23-8-6-9-24(2)34(23)31-18-33-41-36(40-31)42-49(45,46)29-11-7-10-26(16-29)35(44)43(28(22-48-33)19-37(3,4)5)21-32-30(38)17-27(20-39-32)25-12-14-47-15-13-25/h6-11,16-18,20,25,28H,12-15,19,21-22H2,1-5H3,(H,40,41,42)/t28-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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?
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 687.84 g/mol, XLogP of 6.83, 5 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-[[3-fluoro-5-(oxan-4-yl)-2-pyridinyl]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 171464577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).