5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one

C23H19N5O2 — CID 15852569

IUPAC5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one
SMILESCOc1ccc(C2c3nnnn3-c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H19N5O2/c1-30-18-13-11-17(12-14-18)21-22-24-25-26-28(22)20-10-6-5-9-19(20)23(29)27(21)15-16-7-3-2-4-8-16/h2-14,21H,15H2,1H3
InChIKeyHTXMTWVZMNGNKY-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.42
Rot. Bonds4

About 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one

5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 15852569) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID15852569
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one
SMILESCOc1ccc(C2c3nnnn3-c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H19N5O2/c1-30-18-13-11-17(12-14-18)21-22-24-25-26-28(22)20-10-6-5-9-19(20)23(29)27(21)15-16-7-3-2-4-8-16/h2-14,21H,15H2,1H3
InChIKeyHTXMTWVZMNGNKY-UHFFFAOYSA-N
XLogP3.42
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2891265
(2R)-1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 981020
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
5-benzyl-4-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856386
1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072850
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599308
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
5-benzyl-4-(4-bromophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858920

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one (CID 15852569) is 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one is COc1ccc(C2c3nnnn3-c3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is HTXMTWVZMNGNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-30-18-13-11-17(12-14-18)21-22-24-25-26-28(22)20-10-6-5-9-19(20)23(29)27(21)15-16-7-3-2-4-8-16/h2-14,21H,15H2,1H3.
What are the key properties of 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one?
5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 397.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(4-methoxyphenyl)-4H-tetrazolo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 15852569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).