6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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

C31H27F3N4O2S — CID 166998709

IUPAC6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)NCC(c1ccc(C3(C(F)(F)F)CC3)cc1)O2
InChIInChI=1S/C31H27F3N4O2S/c1-18-5-3-6-19(2)27(18)24-16-26-37-29(36-24)38-41-23-8-4-7-21(15-23)28(39)35-17-25(40-26)20-9-11-22(12-10-20)30(13-14-30)31(32,33)34/h3-12,15-16,25H,13-14,17H2,1-2H3,(H,35,39)(H,36,37,38)
InChIKeyGZWQCODRALXAMY-UHFFFAOYSA-N
MW576.64 g/mol
LogP7.34
Rot. Bonds3

About 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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

6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 166998709) has the molecular formula C31H27F3N4O2S and a molecular weight of 576.64 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 Name6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 CID166998709
Molecular FormulaC31H27F3N4O2S
Molecular Weight576.64 g/mol
Exact Mass576.18
IUPAC Name6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)NCC(c1ccc(C3(C(F)(F)F)CC3)cc1)O2
InChIInChI=1S/C31H27F3N4O2S/c1-18-5-3-6-19(2)27(18)24-16-26-37-29(36-24)38-41-23-8-4-7-21(15-23)28(39)35-17-25(40-26)20-9-11-22(12-10-20)30(13-14-30)31(32,33)34/h3-12,15-16,25H,13-14,17H2,1-2H3,(H,35,39)(H,36,37,38)
InChIKeyGZWQCODRALXAMY-UHFFFAOYSA-N
XLogP7.34
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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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Related Compounds

(10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-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 163243457
(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 167013737
(16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667288
(10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-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 163242923
5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene
CID 163246817
(10S)-6-(2,6-dimethylphenyl)-10-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 163243493
6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 167012513
10-(4-bromophenyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 166998425
6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
CID 163245566
6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170405301
6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-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 163245668
6-(2,6-dimethylphenyl)-10-naphthalen-2-yl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170410067

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 166998709) is 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)NCC(c1ccc(C3(C(F)(F)F)CC3)cc1)O2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 GZWQCODRALXAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O2S/c1-18-5-3-6-19(2)27(18)24-16-26-37-29(36-24)38-41-23-8-4-7-21(15-23)28(39)35-17-25(40-26)20-9-11-22(12-10-20)30(13-14-30)31(32,33)34/h3-12,15-16,25H,13-14,17H2,1-2H3,(H,35,39)(H,36,37,38).
What are the key properties of 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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?
6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 576.64 g/mol, XLogP of 7.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-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 166998709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).