4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C21H23N7O — CID 53383682

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cccc(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)c1C
InChIInChI=1S/C21H23N7O/c1-14-6-5-9-17(15(14)2)26-10-12-27(13-11-26)19-20-23-24-25-28(20)18-8-4-3-7-16(18)22-21(19)29/h3-9,19H,10-13H2,1-2H3,(H,22,29)
InChIKeyBJLQAHHRAKUGOH-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.09
Rot. Bonds2

About 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383682) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383682
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cccc(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)c1C
InChIInChI=1S/C21H23N7O/c1-14-6-5-9-17(15(14)2)26-10-12-27(13-11-26)19-20-23-24-25-28(20)18-8-4-3-7-16(18)22-21(19)29/h3-9,19H,10-13H2,1-2H3,(H,22,29)
InChIKeyBJLQAHHRAKUGOH-UHFFFAOYSA-N
XLogP2.09
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 146322295
CID 146322295
CID 146322296
CID 146322296
CID 1439317
CID 1439317
CID 53383698
CID 53383698
CID 136153815
CID 136153815
CID 53383683
CID 53383683
CID 53383695
CID 53383695
CID 53383699
CID 53383699
CID 53383701
CID 53383701
CID 53383702
CID 53383702
CID 53383706
CID 53383706
CID 136019539
CID 136019539

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383682) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is Cc1cccc(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is BJLQAHHRAKUGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-14-6-5-9-17(15(14)2)26-10-12-27(13-11-26)19-20-23-24-25-28(20)18-8-4-3-7-16(18)22-21(19)29/h3-9,19H,10-13H2,1-2H3,(H,22,29).
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 389.46 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).