1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea

C25H29FN4O3 — CID 25451466

IUPAC1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H29FN4O3/c1-3-29-12-4-5-21(29)16-30(25(32)27-20-8-6-19(26)7-9-20)15-18-13-17-14-22(33-2)10-11-23(17)28-24(18)31/h6-11,13-14,21H,3-5,12,15-16H2,1-2H3,(H,27,32)(H,28,31)/t21-/m0/s1
InChIKeyQXTJEGCCOUXMCX-NRFANRHFSA-N
MW452.53 g/mol
LogP4.19
Rot. Bonds7

About 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea

1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 25451466) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
PubChem CID25451466
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H29FN4O3/c1-3-29-12-4-5-21(29)16-30(25(32)27-20-8-6-19(26)7-9-20)15-18-13-17-14-22(33-2)10-11-23(17)28-24(18)31/h6-11,13-14,21H,3-5,12,15-16H2,1-2H3,(H,27,32)(H,28,31)/t21-/m0/s1
InChIKeyQXTJEGCCOUXMCX-NRFANRHFSA-N
XLogP4.19
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
CID 25452235
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3195061
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 25452247
1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 654411
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 25452925
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
CID 1437586
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1430675
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 1430583
1-[3-(dimethylamino)propyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 655825
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1430710
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138315
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylurea
CID 3194547

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?
The IUPAC name of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 25451466) is 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea.
What is the SMILES notation for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?
The canonical SMILES for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea is CCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?
The InChIKey is QXTJEGCCOUXMCX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-3-29-12-4-5-21(29)16-30(25(32)27-20-8-6-19(26)7-9-20)15-18-13-17-14-22(33-2)10-11-23(17)28-24(18)31/h6-11,13-14,21H,3-5,12,15-16H2,1-2H3,(H,27,32)(H,28,31)/t21-/m0/s1.
What are the key properties of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 452.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 25451466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).