(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane

C106H99Cl4F8N7O16 — CID 158525917

IUPAC(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane
SMILESC1CCOC1.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.CN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.CN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.O=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23ClF2N2O4.2C26H25ClF2N2O3.C24H18ClF2NO5.C4H8O/c1-31(2)24(33)19-20(14-6-4-3-5-7-14)26(16-10-8-15(9-11-16)23(28)29)25(34,22(19)32)21-18(35-26)12-17(27)13-30-21;2*1-31(2)14-19-21(15-6-4-3-5-7-15)26(17-10-8-16(9-11-17)24(28)29)25(33,23(19)32)22-20(34-26)12-18(27)13-30-22;25-15-10-16-19(28-11-15)23(32)20(29)17(22(30)31)18(12-4-2-1-3-5-12)24(23,33-16)14-8-6-13(7-9-14)21(26)27;1-2-4-5-3-1/h3-13,19-20,22-23,32,34H,1-2H3;2*3-13,19,21,23-24,32-33H,14H2,1-2H3;1-11,17-18,20-21,29,32H,(H,30,31);1-4H2/t19-,20-,22-,25+,26+;2*19-,21-,23-,25+,26+;17-,18-,20-,23+,24+;/m1111./s1
InChIKeyHMTWMMGPUIJIKU-YIRNXTKPSA-N
MW2020.79 g/mol
LogP17.78
Rot. Bonds18

About (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane

(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane (PubChem CID 158525917) has the molecular formula C106H99Cl4F8N7O16 and a molecular weight of 2020.79 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane
PubChem CID158525917
Molecular FormulaC106H99Cl4F8N7O16
Molecular Weight2020.79 g/mol
Exact Mass2017.58
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane
SMILESC1CCOC1.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.CN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.CN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.O=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23ClF2N2O4.2C26H25ClF2N2O3.C24H18ClF2NO5.C4H8O/c1-31(2)24(33)19-20(14-6-4-3-5-7-14)26(16-10-8-15(9-11-16)23(28)29)25(34,22(19)32)21-18(35-26)12-17(27)13-30-21;2*1-31(2)14-19-21(15-6-4-3-5-7-15)26(17-10-8-16(9-11-17)24(28)29)25(33,23(19)32)22-20(34-26)12-18(27)13-30-22;25-15-10-16-19(28-11-15)23(32)20(29)17(22(30)31)18(12-4-2-1-3-5-12)24(23,33-16)14-8-6-13(7-9-14)21(26)27;1-2-4-5-3-1/h3-13,19-20,22-23,32,34H,1-2H3;2*3-13,19,21,23-24,32-33H,14H2,1-2H3;1-11,17-18,20-21,29,32H,(H,30,31);1-4H2/t19-,20-,22-,25+,26+;2*19-,21-,23-,25+,26+;17-,18-,20-,23+,24+;/m1111./s1
InChIKeyHMTWMMGPUIJIKU-YIRNXTKPSA-N
XLogP17.78
TPSA323.64 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002020.79
LogP ≤ 517.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane?
The IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane (CID 158525917) is (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane.
What is the SMILES notation for (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane?
The canonical SMILES for (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane is C1CCOC1.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.CN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.CN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.O=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane?
The InChIKey is HMTWMMGPUIJIKU-YIRNXTKPSA-N. The full InChI is InChI=1S/C26H23ClF2N2O4.2C26H25ClF2N2O3.C24H18ClF2NO5.C4H8O/c1-31(2)24(33)19-20(14-6-4-3-5-7-14)26(16-10-8-15(9-11-16)23(28)29)25(34,22(19)32)21-18(35-26)12-17(27)13-30-21;2*1-31(2)14-19-21(15-6-4-3-5-7-15)26(17-10-8-16(9-11-17)24(28)29)25(33,23(19)32)22-20(34-26)12-18(27)13-30-22;25-15-10-16-19(28-11-15)23(32)20(29)17(22(30)31)18(12-4-2-1-3-5-12)24(23,33-16)14-8-6-13(7-9-14)21(26)27;1-2-4-5-3-1/h3-13,19-20,22-23,32,34H,1-2H3;2*3-13,19,21,23-24,32-33H,14H2,1-2H3;1-11,17-18,20-21,29,32H,(H,30,31);1-4H2/t19-,20-,22-,25+,26+;2*19-,21-,23-,25+,26+;17-,18-,20-,23+,24+;/m1111./s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane?
(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane has a molecular weight of 2020.79 g/mol, XLogP of 17.78, 18 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid;bis((2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-4-[(dimethylamino)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);oxolane is sourced from PubChem (CID 158525917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).