1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C25H29FN4O2 — CID 654873

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C25H29FN4O2/c1-17-5-6-18(2)23-22(17)15-19(24(31)28-23)16-30(14-13-29-11-3-4-12-29)25(32)27-21-9-7-20(26)8-10-21/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyGDNTZTOIONSNHB-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.41
Rot. Bonds6

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 654873) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID654873
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C25H29FN4O2/c1-17-5-6-18(2)23-22(17)15-19(24(31)28-23)16-30(14-13-29-11-3-4-12-29)25(32)27-21-9-7-20(26)8-10-21/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyGDNTZTOIONSNHB-UHFFFAOYSA-N
XLogP4.41
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 654873) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)cc12.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is GDNTZTOIONSNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-17-5-6-18(2)23-22(17)15-19(24(31)28-23)16-30(14-13-29-11-3-4-12-29)25(32)27-21-9-7-20(26)8-10-21/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 436.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 654873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).