(4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C29H22BrNOS — CID 40736423

IUPAC(4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C1[C@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@H](c3ccc(Br)cc3)Sc3ccccc3N12
InChIInChI=1S/C29H22BrNOS/c30-23-17-15-20(16-18-23)26-19-29(22-11-5-2-6-12-22)27(21-9-3-1-4-10-21)28(32)31(29)24-13-7-8-14-25(24)33-26/h1-18,26-27H,19H2/t26-,27+,29+/m1/s1
InChIKeyDLIAIWYTQNNQLR-XQFUHLNNSA-N
MW512.47 g/mol
LogP7.71
Rot. Bonds3

About (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

(4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 40736423) has the molecular formula C29H22BrNOS and a molecular weight of 512.47 g/mol. Its IUPAC name is (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name(4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID40736423
Molecular FormulaC29H22BrNOS
Molecular Weight512.47 g/mol
Exact Mass511.06
IUPAC Name(4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C1[C@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@H](c3ccc(Br)cc3)Sc3ccccc3N12
InChIInChI=1S/C29H22BrNOS/c30-23-17-15-20(16-18-23)26-19-29(22-11-5-2-6-12-22)27(21-9-3-1-4-10-21)28(32)31(29)24-13-7-8-14-25(24)33-26/h1-18,26-27H,19H2/t26-,27+,29+/m1/s1
InChIKeyDLIAIWYTQNNQLR-XQFUHLNNSA-N
XLogP7.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 40736423) is (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is O=C1[C@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@H](c3ccc(Br)cc3)Sc3ccccc3N12.
What is the InChIKey of (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is DLIAIWYTQNNQLR-XQFUHLNNSA-N. The full InChI is InChI=1S/C29H22BrNOS/c30-23-17-15-20(16-18-23)26-19-29(22-11-5-2-6-12-22)27(21-9-3-1-4-10-21)28(32)31(29)24-13-7-8-14-25(24)33-26/h1-18,26-27H,19H2/t26-,27+,29+/m1/s1.
What are the key properties of (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
(4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 512.47 g/mol, XLogP of 7.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 40736423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).