(6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H21ClN4O3 — CID 136749510

About (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136749510) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136749510
• Molecular Formula: C23H21ClN4O3
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.13
• IUPAC Name: (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C23H21ClN4O3/c1-30-16-7-8-17(20(11-16)31-2)14-9-18-21(19(29)10-14)22(13-3-5-15(24)6-4-13)28-23(27-18)25-12-26-28/h3-8,11-12,14,22H,9-10H2,1-2H3,(H,25,26,27)/t14-,22-/m1/s1
• InChIKey: RSVPJFQZWWSTAV-JLCFBVMHSA-N
• XLogP: 4.36
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136749510) is (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2)c(OC)c1.

What is the InChIKey of (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is RSVPJFQZWWSTAV-JLCFBVMHSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-30-16-7-8-17(20(11-16)31-2)14-9-18-21(19(29)10-14)22(13-3-5-15(24)6-4-13)28-23(27-18)25-12-26-28/h3-8,11-12,14,22H,9-10H2,1-2H3,(H,25,26,27)/t14-,22-/m1/s1.

What are the key properties of (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.90 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136749510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).