(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane

C69H53BrCl3N5O9 — CID 160758672

About (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane

(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane (PubChem CID 160758672) has the molecular formula C69H53BrCl3N5O9 and a molecular weight of 1282.47 g/mol. Its IUPAC name is (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane.

Molecular Properties

• Compound Name: (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane
• PubChem CID: 160758672
• Molecular Formula: C69H53BrCl3N5O9
• Molecular Weight: 1282.47 g/mol
• Exact Mass: 1279.21
• IUPAC Name: (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane
• SMILES: C.N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@@H](O)C[C@H]3c2ccccc2)cc1.N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@@H](O)C[C@H]3c2ccccc2)cc1.O=C1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
• InChI: InChI=1S/2C23H17ClN2O3.C22H15BrClNO3.CH4/c2*24-17-10-19-21(26-13-17)22(28)20(27)11-18(15-4-2-1-3-5-15)23(22,29-19)16-8-6-14(12-25)7-9-16;23-15-8-6-14(7-9-15)22-17(13-4-2-1-3-5-13)11-19(26)21(22,27)20-18(28-22)10-16(24)12-25-20;/h2*1-10,13,18,20,27-28H,11H2;1-10,12,17,27H,11H2;1H4/t2*18-,20-,22+,23-;17-,21+,22-;/m000./s1
• InChIKey: RXTNWYDJJKTSFP-CEPIWGCTSA-N
• XLogP: 12.63
• TPSA: 232.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.47
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane?

The IUPAC name of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane (CID 160758672) is (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane.

What is the SMILES notation for (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane?

The canonical SMILES for (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane is C.N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@@H](O)C[C@H]3c2ccccc2)cc1.N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@@H](O)C[C@H]3c2ccccc2)cc1.O=C1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O.

What is the InChIKey of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane?

The InChIKey is RXTNWYDJJKTSFP-CEPIWGCTSA-N. The full InChI is InChI=1S/2C23H17ClN2O3.C22H15BrClNO3.CH4/c2*24-17-10-19-21(26-13-17)22(28)20(27)11-18(15-4-2-1-3-5-15)23(22,29-19)16-8-6-14(12-25)7-9-16;23-15-8-6-14(7-9-15)22-17(13-4-2-1-3-5-13)11-19(26)21(22,27)20-18(28-22)10-16(24)12-25-20;/h2*1-10,13,18,20,27-28H,11H2;1-10,12,17,27H,11H2;1H4/t2*18-,20-,22+,23-;17-,21+,22-;/m000./s1.

What are the key properties of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane?

(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane has a molecular weight of 1282.47 g/mol, XLogP of 12.63, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one;bis(4-[(2S,3S,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile);methane is sourced from PubChem (CID 160758672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).