(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

C25H22F2N2O5 — CID 129156073

IUPAC(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(N)=O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)F)cc1)O2
InChIInChI=1S/C25H22F2N2O5/c1-33-16-11-29-12-17-20(16)24(32)21(30)18(23(28)31)19(13-5-3-2-4-6-13)25(24,34-17)15-9-7-14(8-10-15)22(26)27/h2-12,18-19,21-22,30,32H,1H3,(H2,28,31)/t18-,19-,21-,24+,25+/m1/s1
InChIKeyCWOLMKBBSGJQKJ-FGDBOXLNSA-N
MW468.46 g/mol
LogP2.76
Rot. Bonds5

About (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129156073) has the molecular formula C25H22F2N2O5 and a molecular weight of 468.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129156073
Molecular FormulaC25H22F2N2O5
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(N)=O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)F)cc1)O2
InChIInChI=1S/C25H22F2N2O5/c1-33-16-11-29-12-17-20(16)24(32)21(30)18(23(28)31)19(13-5-3-2-4-6-13)25(24,34-17)15-9-7-14(8-10-15)22(26)27/h2-12,18-19,21-22,30,32H,1H3,(H2,28,31)/t18-,19-,21-,24+,25+/m1/s1
InChIKeyCWOLMKBBSGJQKJ-FGDBOXLNSA-N
XLogP2.76
TPSA114.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129156073) is (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(N)=O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)F)cc1)O2.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is CWOLMKBBSGJQKJ-FGDBOXLNSA-N. The full InChI is InChI=1S/C25H22F2N2O5/c1-33-16-11-29-12-17-20(16)24(32)21(30)18(23(28)31)19(13-5-3-2-4-6-13)25(24,34-17)15-9-7-14(8-10-15)22(26)27/h2-12,18-19,21-22,30,32H,1H3,(H2,28,31)/t18-,19-,21-,24+,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 468.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129156073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).