methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate

C21H19F4N3O3 — CID 178097737

IUPACmethyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
SMILESCC[C@H](Nc1ccc(C(=O)OC)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C21H19F4N3O3/c1-4-16(28-17-6-5-11(7-15(17)22)20(30)31-3)12-8-13-18(9-14(12)21(23,24)25)26-10(2)27-19(13)29/h5-9,16,28H,4H2,1-3H3,(H,26,27,29)/t16-/m0/s1
InChIKeyWVYMCSBRJSDHFQ-INIZCTEOSA-N
MW437.39 g/mol
LogP4.74
Rot. Bonds5

About methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate

methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate (PubChem CID 178097737) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
PubChem CID178097737
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Namemethyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
SMILESCC[C@H](Nc1ccc(C(=O)OC)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C21H19F4N3O3/c1-4-16(28-17-6-5-11(7-15(17)22)20(30)31-3)12-8-13-18(9-14(12)21(23,24)25)26-10(2)27-19(13)29/h5-9,16,28H,4H2,1-3H3,(H,26,27,29)/t16-/m0/s1
InChIKeyWVYMCSBRJSDHFQ-INIZCTEOSA-N
XLogP4.74
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate with MolForge

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Related Compounds

6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098205
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097250
tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178098248
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178098043
2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098141
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate
CID 178097875
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097079

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate (CID 178097737) is methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate is CC[C@H](Nc1ccc(C(=O)OC)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F.
What is the InChIKey of methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate?
The InChIKey is WVYMCSBRJSDHFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-4-16(28-17-6-5-11(7-15(17)22)20(30)31-3)12-8-13-18(9-14(12)21(23,24)25)26-10(2)27-19(13)29/h5-9,16,28H,4H2,1-3H3,(H,26,27,29)/t16-/m0/s1.
What are the key properties of methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate?
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate has a molecular weight of 437.39 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate is sourced from PubChem (CID 178097737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).