4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C21H22FN7O — CID 53383706

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(c3ccccc3F)CC1)C(=O)N2
InChIInChI=1S/C21H22FN7O/c1-13-11-16-18(12-14(13)2)29-20(24-25-26-29)19(21(30)23-16)28-9-7-27(8-10-28)17-6-4-3-5-15(17)22/h3-6,11-12,19H,7-10H2,1-2H3,(H,23,30)
InChIKeyXGBCKYPVKSBOOA-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.23
Rot. Bonds2

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383706) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383706
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(c3ccccc3F)CC1)C(=O)N2
InChIInChI=1S/C21H22FN7O/c1-13-11-16-18(12-14(13)2)29-20(24-25-26-29)19(21(30)23-16)28-9-7-27(8-10-28)17-6-4-3-5-15(17)22/h3-6,11-12,19H,7-10H2,1-2H3,(H,23,30)
InChIKeyXGBCKYPVKSBOOA-UHFFFAOYSA-N
XLogP2.23
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 20595245
CID 20595245
CID 20595326
CID 20595326
CID 21366447
CID 21366447
CID 146322295
CID 146322295
CID 146322296
CID 146322296
CID 16799168
CID 16799168
CID 53383698
CID 53383698
CID 136153815
CID 136153815
CID 53383682
CID 53383682
CID 53383683
CID 53383683
CID 53383695
CID 53383695
CID 53383699
CID 53383699

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383706) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is Cc1cc2c(cc1C)-n1nnnc1C(N1CCN(c3ccccc3F)CC1)C(=O)N2.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is XGBCKYPVKSBOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-13-11-16-18(12-14(13)2)29-20(24-25-26-29)19(21(30)23-16)28-9-7-27(8-10-28)17-6-4-3-5-15(17)22/h3-6,11-12,19H,7-10H2,1-2H3,(H,23,30).
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 407.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).