(6R,9R)-9-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H21BrN4O3 — CID 135881970

IUPAC(6R,9R)-9-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C23H21BrN4O3/c1-30-16-6-7-17(20(11-16)31-2)14-9-18-21(19(29)10-14)22(13-4-3-5-15(24)8-13)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
InChIKeyNQQBLCCDGKQWRU-JLCFBVMHSA-N
MW481.35 g/mol
LogP4.47
Rot. Bonds4

About (6R,9R)-9-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R,9R)-9-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135881970) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is (6R,9R)-9-(3-bromophenyl)-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-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135881970
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name(6R,9R)-9-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C23H21BrN4O3/c1-30-16-6-7-17(20(11-16)31-2)14-9-18-21(19(29)10-14)22(13-4-3-5-15(24)8-13)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
InChIKeyNQQBLCCDGKQWRU-JLCFBVMHSA-N
XLogP4.47
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R,9R)-9-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3577346
(6S,9S)-6-(2,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611472
(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
6-(2,4-dimethoxyphenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160613
9-(3-bromophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4892079
9-(2,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646190
9-(3-fluorophenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4906850
(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135787561
9-(3-bromophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646124
(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913562
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136785944
(6S,9S)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(3-bromophenyl)-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-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135881970) is (6R,9R)-9-(3-bromophenyl)-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-(3-bromophenyl)-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-(3-bromophenyl)-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]3c2cccc(Br)c2)c(OC)c1.
What is the InChIKey of (6R,9R)-9-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NQQBLCCDGKQWRU-JLCFBVMHSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-30-16-6-7-17(20(11-16)31-2)14-9-18-21(19(29)10-14)22(13-4-3-5-15(24)8-13)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-(3-bromophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9R)-9-(3-bromophenyl)-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 481.35 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-(3-bromophenyl)-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 135881970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).