9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C21H17Cl2N5O2 — CID 135826912

IUPAC9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(OCc3c(Cl)cccc3Cl)cc1)n1nnnc1N2
InChIInChI=1S/C21H17Cl2N5O2/c22-15-3-1-4-16(23)14(15)11-30-13-9-7-12(8-10-13)20-19-17(5-2-6-18(19)29)24-21-25-26-27-28(20)21/h1,3-4,7-10,20H,2,5-6,11H2,(H,24,25,27)
InChIKeyHHXIOHKBJYEUDT-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.58
Rot. Bonds4

About 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135826912) has the molecular formula C21H17Cl2N5O2 and a molecular weight of 442.31 g/mol. Its IUPAC name is 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID135826912
Molecular FormulaC21H17Cl2N5O2
Molecular Weight442.31 g/mol
Exact Mass441.08
IUPAC Name9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(OCc3c(Cl)cccc3Cl)cc1)n1nnnc1N2
InChIInChI=1S/C21H17Cl2N5O2/c22-15-3-1-4-16(23)14(15)11-30-13-9-7-12(8-10-13)20-19-17(5-2-6-18(19)29)24-21-25-26-27-28(20)21/h1,3-4,7-10,20H,2,5-6,11H2,(H,24,25,27)
InChIKeyHHXIOHKBJYEUDT-UHFFFAOYSA-N
XLogP4.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one with MolForge

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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-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135646043
9-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135827005
(9S)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135913211
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732
propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826905
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826463
cyclohexyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792157
9-(2-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135592011
9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135693903
9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825689
9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826683

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135826912) is 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(OCc3c(Cl)cccc3Cl)cc1)n1nnnc1N2.
What is the InChIKey of 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is HHXIOHKBJYEUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O2/c22-15-3-1-4-16(23)14(15)11-30-13-9-7-12(8-10-13)20-19-17(5-2-6-18(19)29)24-21-25-26-27-28(20)21/h1,3-4,7-10,20H,2,5-6,11H2,(H,24,25,27).
What are the key properties of 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 442.31 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135826912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).