4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C21H22FN7O — CID 53383687

IUPAC4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN7O/c22-16-8-6-15(7-9-16)14-27-10-3-11-28(13-12-27)19-20-24-25-26-29(20)18-5-2-1-4-17(18)23-21(19)30/h1-2,4-9,19H,3,10-14H2,(H,23,30)
InChIKeyQIWMUDZABJKYQS-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.00
Rot. Bonds3

About 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383687) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383687
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN7O/c22-16-8-6-15(7-9-16)14-27-10-3-11-28(13-12-27)19-20-24-25-26-29(20)18-5-2-1-4-17(18)23-21(19)30/h1-2,4-9,19H,3,10-14H2,(H,23,30)
InChIKeyQIWMUDZABJKYQS-UHFFFAOYSA-N
XLogP2.00
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383682
4-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383683
4-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383695
4-(Dibenzylamino)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383699
4-[Benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383701
8,9-Dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383702
4-[4-(2-Fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383706
4-[4-(4-Fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383688
4-[4-(4-Methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383690
2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 53383700
4-(1,4-Diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383703
3-(1-benzyltetrazol-5-yl)-1H-quinoxalin-2-one
CID 136153823

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383687) is 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2C1N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is QIWMUDZABJKYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c22-16-8-6-15(7-9-16)14-27-10-3-11-28(13-12-27)19-20-24-25-26-29(20)18-5-2-1-4-17(18)23-21(19)30/h1-2,4-9,19H,3,10-14H2,(H,23,30).
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 407.45 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).