12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

C32H34ClFN4OS — CID 163244098

IUPAC12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1nc(Cl)ccc1F)C(CC(C)(C)C)CO2
InChIInChI=1S/C32H34ClFN4OS/c1-19-8-6-9-20(2)30(19)27-16-29-37-31(36-27)38-40-23-11-7-10-21(14-23)24(22(18-39-29)17-32(3,4)5)15-26-25(34)12-13-28(33)35-26/h6-14,16,22,24H,15,17-18H2,1-5H3,(H,36,37,38)
InChIKeySIZOCQQIVULBNT-UHFFFAOYSA-N
MW577.17 g/mol
LogP8.84
Rot. Bonds4

About 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene (PubChem CID 163244098) has the molecular formula C32H34ClFN4OS and a molecular weight of 577.17 g/mol. Its IUPAC name is 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene.

Molecular Properties

Compound Name12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
PubChem CID163244098
Molecular FormulaC32H34ClFN4OS
Molecular Weight577.17 g/mol
Exact Mass576.21
IUPAC Name12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1nc(Cl)ccc1F)C(CC(C)(C)C)CO2
InChIInChI=1S/C32H34ClFN4OS/c1-19-8-6-9-20(2)30(19)27-16-29-37-31(36-27)38-40-23-11-7-10-21(14-23)24(22(18-39-29)17-32(3,4)5)15-26-25(34)12-13-28(33)35-26/h6-14,16,22,24H,15,17-18H2,1-5H3,(H,36,37,38)
InChIKeySIZOCQQIVULBNT-UHFFFAOYSA-N
XLogP8.84
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene with MolForge

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Related Compounds

6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)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 167012674
6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)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;ethane
CID 163244563
12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 163244479
4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-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-12-yl]methyl]cyclohexan-1-one
CID 163244746
11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-yl)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 167013116
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
3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol
CID 170409245
methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-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-12-yl]methyl]pyrimidin-5-yl]carbamate
CID 171464811
propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate
CID 163243207
(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine
CID 170411715
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
CID 170412393
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]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 171465009

Frequently Asked Questions

What is the IUPAC name of 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The IUPAC name of 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 163244098) is 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene.
What is the SMILES notation for 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The canonical SMILES for 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1nc(Cl)ccc1F)C(CC(C)(C)C)CO2.
What is the InChIKey of 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The InChIKey is SIZOCQQIVULBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4OS/c1-19-8-6-9-20(2)30(19)27-16-29-37-31(36-27)38-40-23-11-7-10-21(14-23)24(22(18-39-29)17-32(3,4)5)15-26-25(34)12-13-28(33)35-26/h6-14,16,22,24H,15,17-18H2,1-5H3,(H,36,37,38).
What are the key properties of 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene has a molecular weight of 577.17 g/mol, XLogP of 8.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene is sourced from PubChem (CID 163244098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).