ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate

C25H27FN4O4 — CID 95086548

IUPACethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1cc(F)c2nc(N3CCOCC3)ccc2c1)c1ccccc1
InChIInChI=1S/C25H27FN4O4/c1-2-34-23(31)16-21(17-6-4-3-5-7-17)28-25(32)27-19-14-18-8-9-22(29-24(18)20(26)15-19)30-10-12-33-13-11-30/h3-9,14-15,21H,2,10-13,16H2,1H3,(H2,27,28,32)/t21-/m0/s1
InChIKeyJGTVNUNOZSAHPB-NRFANRHFSA-N
MW466.51 g/mol
LogP4.03
Rot. Bonds7

About ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate

ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate (PubChem CID 95086548) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
PubChem CID95086548
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Nameethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1cc(F)c2nc(N3CCOCC3)ccc2c1)c1ccccc1
InChIInChI=1S/C25H27FN4O4/c1-2-34-23(31)16-21(17-6-4-3-5-7-17)28-25(32)27-19-14-18-8-9-22(29-24(18)20(26)15-19)30-10-12-33-13-11-30/h3-9,14-15,21H,2,10-13,16H2,1H3,(H2,27,28,32)/t21-/m0/s1
InChIKeyJGTVNUNOZSAHPB-NRFANRHFSA-N
XLogP4.03
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
CID 95086537
ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 95086547
ethyl 2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 53110797
1-(3,4-dimethylphenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53110801
1-(2-bromophenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53110812
1-(3-bromophenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53043861
1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110709
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-propylurea
CID 53110728
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
N-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-2-methylbenzamide
CID 50830209
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea
CID 53110725
ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate
CID 92869915

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate (CID 95086548) is ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)Nc1cc(F)c2nc(N3CCOCC3)ccc2c1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is JGTVNUNOZSAHPB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-2-34-23(31)16-21(17-6-4-3-5-7-17)28-25(32)27-19-14-18-8-9-22(29-24(18)20(26)15-19)30-10-12-33-13-11-30/h3-9,14-15,21H,2,10-13,16H2,1H3,(H2,27,28,32)/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate?
ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 466.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 95086548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).