3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C23H23FN6O2 — CID 51685233

IUPAC3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(F)cc3)c3nnnn3c2c1
InChIInChI=1S/C23H23FN6O2/c1-15-4-5-16-12-17(22-26-27-28-30(22)21(16)11-15)13-29(14-20-3-2-10-32-20)23(31)25-19-8-6-18(24)7-9-19/h4-9,11-12,20H,2-3,10,13-14H2,1H3,(H,25,31)/t20-/m0/s1
InChIKeyKUCXZIOROMNIRH-FQEVSTJZSA-N
MW434.48 g/mol
LogP3.94
Rot. Bonds5

About 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 51685233) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID51685233
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(F)cc3)c3nnnn3c2c1
InChIInChI=1S/C23H23FN6O2/c1-15-4-5-16-12-17(22-26-27-28-30(22)21(16)11-15)13-29(14-20-3-2-10-32-20)23(31)25-19-8-6-18(24)7-9-19/h4-9,11-12,20H,2-3,10,13-14H2,1H3,(H,25,31)/t20-/m0/s1
InChIKeyKUCXZIOROMNIRH-FQEVSTJZSA-N
XLogP3.94
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methoxyphenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1459509
N-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-(oxolan-2-ylmethyl)cyclobutanecarboxamide
CID 3216808
3-cyclohexyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 51686396
3-benzyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 3216762
2-chloro-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1466395
N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 1466402
1-cyclopentyl-3-(4-fluorophenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
CID 6498524
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462490
N-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-2,2,2-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1459588
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
dimethyl-[2-[(4-methylphenyl)carbamoyl-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]amino]ethyl]azanium
CID 7412219
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462806

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 51685233) is 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(F)cc3)c3nnnn3c2c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is KUCXZIOROMNIRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-15-4-5-16-12-17(22-26-27-28-30(22)21(16)11-15)13-29(14-20-3-2-10-32-20)23(31)25-19-8-6-18(24)7-9-19/h4-9,11-12,20H,2-3,10,13-14H2,1H3,(H,25,31)/t20-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 434.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 51685233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).