(11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C34H44F3N5O3S — CID 163245043

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCCCN(CCCOC)CN1C(=O)c2cccc(c2)SNc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)(C)C(F)(F)F
InChIInChI=1S/C34H44F3N5O3S/c1-7-15-41(16-10-17-44-6)22-42-26(20-33(4,5)34(35,36)37)21-45-29-19-28(30-23(2)11-8-12-24(30)3)38-32(39-29)40-46-27-14-9-13-25(18-27)31(42)43/h8-9,11-14,18-19,26H,7,10,15-17,20-22H2,1-6H3,(H,38,39,40)/t26-/m1/s1
InChIKeyPXXBPFMSAKRVAI-AREMUKBSSA-N
MW659.82 g/mol
LogP7.77
Rot. Bonds11

About (11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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 163245043) has the molecular formula C34H44F3N5O3S and a molecular weight of 659.82 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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 CID163245043
Molecular FormulaC34H44F3N5O3S
Molecular Weight659.82 g/mol
Exact Mass659.31
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCCCN(CCCOC)CN1C(=O)c2cccc(c2)SNc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)(C)C(F)(F)F
InChIInChI=1S/C34H44F3N5O3S/c1-7-15-41(16-10-17-44-6)22-42-26(20-33(4,5)34(35,36)37)21-45-29-19-28(30-23(2)11-8-12-24(30)3)38-32(39-29)40-46-27-14-9-13-25(18-27)31(42)43/h8-9,11-14,18-19,26H,7,10,15-17,20-22H2,1-6H3,(H,38,39,40)/t26-/m1/s1
InChIKeyPXXBPFMSAKRVAI-AREMUKBSSA-N
XLogP7.77
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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 163245043) is (11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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 CCCN(CCCOC)CN1C(=O)c2cccc(c2)SNc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)(C)C(F)(F)F.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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 PXXBPFMSAKRVAI-AREMUKBSSA-N. The full InChI is InChI=1S/C34H44F3N5O3S/c1-7-15-41(16-10-17-44-6)22-42-26(20-33(4,5)34(35,36)37)21-45-29-19-28(30-23(2)11-8-12-24(30)3)38-32(39-29)40-46-27-14-9-13-25(18-27)31(42)43/h8-9,11-14,18-19,26H,7,10,15-17,20-22H2,1-6H3,(H,38,39,40)/t26-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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 659.82 g/mol, XLogP of 7.77, 11 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-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-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 163245043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).