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

C22H20ClN5O3 — CID 135826463

IUPAC9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O3/c1-30-19-11-14(7-10-18(19)31-12-13-5-8-15(23)9-6-13)21-20-16(3-2-4-17(20)29)24-22-25-26-27-28(21)22/h5-11,21H,2-4,12H2,1H3,(H,24,25,27)
InChIKeyJPBGWTDQXBGNBE-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.94
Rot. Bonds5

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

9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135826463) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID135826463
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O3/c1-30-19-11-14(7-10-18(19)31-12-13-5-8-15(23)9-6-13)21-20-16(3-2-4-17(20)29)24-22-25-26-27-28(21)22/h5-11,21H,2-4,12H2,1H3,(H,24,25,27)
InChIKeyJPBGWTDQXBGNBE-UHFFFAOYSA-N
XLogP3.94
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826647
9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826683
cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792040
9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135693903
2-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681341
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
9-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4830677
9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696125
7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838705
2-(3,4-dimethylphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718839
ethyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043055
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135826463) is 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is COc1cc(C2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is JPBGWTDQXBGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-30-19-11-14(7-10-18(19)31-12-13-5-8-15(23)9-6-13)21-20-16(3-2-4-17(20)29)24-22-25-26-27-28(21)22/h5-11,21H,2-4,12H2,1H3,(H,24,25,27).
What are the key properties of 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 437.89 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135826463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).