(2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

C24H18ClN3O4 — CID 129139038

About (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-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-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129139038) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
• PubChem CID: 129139038
• Molecular Formula: C24H18ClN3O4
• Molecular Weight: 447.88 g/mol
• Exact Mass: 447.10
• IUPAC Name: (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
• SMILES: N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C24H18ClN3O4/c25-16-10-17-20(28-12-16)23(31)21(29)18(22(27)30)19(14-4-2-1-3-5-14)24(23,32-17)15-8-6-13(11-26)7-9-15/h1-10,12,18-19,21,29,31H,(H2,27,30)/t18-,19-,21-,23+,24+/m1/s1
• InChIKey: UMMNSMDUXVBTFS-CLODTNMZSA-N
• XLogP: 2.34
• TPSA: 129.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.88
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?

The IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129139038) is (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

What is the SMILES notation for (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?

The canonical SMILES for (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1.

What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?

The InChIKey is UMMNSMDUXVBTFS-CLODTNMZSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c25-16-10-17-20(28-12-16)23(31)21(29)18(22(27)30)19(14-4-2-1-3-5-14)24(23,32-17)15-8-6-13(11-26)7-9-15/h1-10,12,18-19,21,29,31H,(H2,27,30)/t18-,19-,21-,23+,24+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-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-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 447.88 g/mol, XLogP of 2.34, 3 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)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129139038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).