1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea

C26H33FN4O2 — CID 3194472

IUPAC1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
SMILESCCN(CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H33FN4O2/c1-5-30(6-2)12-7-13-31(26(33)28-23-10-8-22(27)9-11-23)17-21-16-20-14-18(3)19(4)15-24(20)29-25(21)32/h8-11,14-16H,5-7,12-13,17H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyNMYPPBNKEZKZGS-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.05
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea

1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea (PubChem CID 3194472) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
PubChem CID3194472
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
SMILESCCN(CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H33FN4O2/c1-5-30(6-2)12-7-13-31(26(33)28-23-10-8-22(27)9-11-23)17-21-16-20-14-18(3)19(4)15-24(20)29-25(21)32/h8-11,14-16H,5-7,12-13,17H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyNMYPPBNKEZKZGS-UHFFFAOYSA-N
XLogP5.05
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea (CID 3194472) is 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea is CCN(CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea?
The InChIKey is NMYPPBNKEZKZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-5-30(6-2)12-7-13-31(26(33)28-23-10-8-22(27)9-11-23)17-21-16-20-14-18(3)19(4)15-24(20)29-25(21)32/h8-11,14-16H,5-7,12-13,17H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea?
1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea has a molecular weight of 452.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 3194472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).