1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea

C22H23FN6O — CID 3849372

IUPAC1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)N(C)C)c3nnnn3c2c1C
InChIInChI=1S/C22H23FN6O/c1-14-5-8-17-11-18(21-24-25-26-29(21)20(17)15(14)2)13-28(22(30)27(3)4)12-16-6-9-19(23)10-7-16/h5-11H,12-13H2,1-4H3
InChIKeyPLOQKSWXALYZAE-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.72
Rot. Bonds4

About 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea

1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea (PubChem CID 3849372) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea
PubChem CID3849372
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)N(C)C)c3nnnn3c2c1C
InChIInChI=1S/C22H23FN6O/c1-14-5-8-17-11-18(21-24-25-26-29(21)20(17)15(14)2)13-28(22(30)27(3)4)12-16-6-9-19(23)10-7-16/h5-11H,12-13H2,1-4H3
InChIKeyPLOQKSWXALYZAE-UHFFFAOYSA-N
XLogP3.72
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea?
The IUPAC name of 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea (CID 3849372) is 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea.
What is the SMILES notation for 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea?
The canonical SMILES for 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea is Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)N(C)C)c3nnnn3c2c1C.
What is the InChIKey of 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea?
The InChIKey is PLOQKSWXALYZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-14-5-8-17-11-18(21-24-25-26-29(21)20(17)15(14)2)13-28(22(30)27(3)4)12-16-6-9-19(23)10-7-16/h5-11H,12-13H2,1-4H3.
What are the key properties of 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea?
1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea has a molecular weight of 406.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-3,3-dimethylurea is sourced from PubChem (CID 3849372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).