(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C21H18ClN5O2 — CID 135730373

IUPAC(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN5O2/c1-29-16-4-2-3-13(9-16)14-10-17-19(18(28)11-14)20(12-5-7-15(22)8-6-12)27-21(23-17)24-25-26-27/h2-9,14,20H,10-11H2,1H3,(H,23,24,26)/t14-,20-/m1/s1
InChIKeyRMCZUSZJBRSCAG-JLTOFOAXSA-N
MW407.86 g/mol
LogP3.75
Rot. Bonds3

About (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135730373) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID135730373
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN5O2/c1-29-16-4-2-3-13(9-16)14-10-17-19(18(28)11-14)20(12-5-7-15(22)8-6-12)27-21(23-17)24-25-26-27/h2-9,14,20H,10-11H2,1H3,(H,23,24,26)/t14-,20-/m1/s1
InChIKeyRMCZUSZJBRSCAG-JLTOFOAXSA-N
XLogP3.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136865600
(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136909889
(6S,9S)-9-(2,5-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136865605
9-(4-hydroxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135731939
methyl 4-(8-oxo-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)benzoate
CID 135731929
(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
(6R,9R)-2-amino-9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913341
9-(3-ethoxy-4-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135731938
8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
CID 141278456
(6S,9R)-9-(4-methoxyphenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783519
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611426
7-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062332

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135730373) is (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(Cl)cc2)c1.
What is the InChIKey of (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is RMCZUSZJBRSCAG-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-29-16-4-2-3-13(9-16)14-10-17-19(18(28)11-14)20(12-5-7-15(22)8-6-12)27-21(23-17)24-25-26-27/h2-9,14,20H,10-11H2,1H3,(H,23,24,26)/t14-,20-/m1/s1.
What are the key properties of (6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 407.86 g/mol, XLogP of 3.75, 3 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-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135730373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).