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

C23H16BrClN2O3 — CID 129138759

IUPAC(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile
SMILESN#C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H16BrClN2O3/c24-15-8-6-14(7-9-15)23-19(13-4-2-1-3-5-13)17(11-26)21(28)22(23,29)20-18(30-23)10-16(25)12-27-20/h1-10,12,17,19,21,28-29H/t17-,19-,21-,22+,23+/m1/s1
InChIKeyJVLQRLUTZDUOTC-VXOHKJIOSA-N
MW483.75 g/mol
LogP4.27
Rot. Bonds2

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

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile (PubChem CID 129138759) has the molecular formula C23H16BrClN2O3 and a molecular weight of 483.75 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile
PubChem CID129138759
Molecular FormulaC23H16BrClN2O3
Molecular Weight483.75 g/mol
Exact Mass482.00
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile
SMILESN#C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H16BrClN2O3/c24-15-8-6-14(7-9-15)23-19(13-4-2-1-3-5-13)17(11-26)21(28)22(23,29)20-18(30-23)10-16(25)12-27-20/h1-10,12,17,19,21,28-29H/t17-,19-,21-,22+,23+/m1/s1
InChIKeyJVLQRLUTZDUOTC-VXOHKJIOSA-N
XLogP4.27
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.75
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile (CID 129138759) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile is N#C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile?
The InChIKey is JVLQRLUTZDUOTC-VXOHKJIOSA-N. The full InChI is InChI=1S/C23H16BrClN2O3/c24-15-8-6-14(7-9-15)23-19(13-4-2-1-3-5-13)17(11-26)21(28)22(23,29)20-18(30-23)10-16(25)12-27-20/h1-10,12,17,19,21,28-29H/t17-,19-,21-,22+,23+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile?
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile has a molecular weight of 483.75 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carbonitrile is sourced from PubChem (CID 129138759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).