(6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

C26H22BrN3O2 — CID 175188875

IUPAC(6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nc(-c4cc(Br)ccc4O)ncc3CC[C@@H]12
InChIInChI=1S/C26H22BrN3O2/c1-15-21-9-7-16-14-29-25(20-11-19(27)8-10-22(20)31)30-24(16)26(21,12-17(13-28)23(15)32)18-5-3-2-4-6-18/h2-6,8,10-11,14-15,17,21,31H,7,9,12H2,1H3/t15-,17?,21-,26-/m0/s1
InChIKeyQMGQOAVKGISYAH-KJIGLPNDSA-N
MW488.39 g/mol
LogP5.21
Rot. Bonds2

About (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 175188875) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID175188875
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC Name(6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nc(-c4cc(Br)ccc4O)ncc3CC[C@@H]12
InChIInChI=1S/C26H22BrN3O2/c1-15-21-9-7-16-14-29-25(20-11-19(27)8-10-22(20)31)30-24(16)26(21,12-17(13-28)23(15)32)18-5-3-2-4-6-18/h2-6,8,10-11,14-15,17,21,31H,7,9,12H2,1H3/t15-,17?,21-,26-/m0/s1
InChIKeyQMGQOAVKGISYAH-KJIGLPNDSA-N
XLogP5.21
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 175188875) is (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is C[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nc(-c4cc(Br)ccc4O)ncc3CC[C@@H]12.
What is the InChIKey of (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is QMGQOAVKGISYAH-KJIGLPNDSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c1-15-21-9-7-16-14-29-25(20-11-19(27)8-10-22(20)31)30-24(16)26(21,12-17(13-28)23(15)32)18-5-3-2-4-6-18/h2-6,8,10-11,14-15,17,21,31H,7,9,12H2,1H3/t15-,17?,21-,26-/m0/s1.
What are the key properties of (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 488.39 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 175188875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).