methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate

C24H26FN3O2 — CID 141424313

IUPACmethyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate
SMILESCCc1nc(C[C@H](CC2CNC2)c2cccc(F)c2)c2cccc(C(=O)OC)c2n1
InChIInChI=1S/C24H26FN3O2/c1-3-22-27-21(19-8-5-9-20(23(19)28-22)24(29)30-2)12-17(10-15-13-26-14-15)16-6-4-7-18(25)11-16/h4-9,11,15,17,26H,3,10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyBRWVSOYSRRAKGR-KRWDZBQOSA-N
MW407.49 g/mol
LogP4.05
Rot. Bonds7

About methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate

methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate (PubChem CID 141424313) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate
PubChem CID141424313
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Namemethyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate
SMILESCCc1nc(C[C@H](CC2CNC2)c2cccc(F)c2)c2cccc(C(=O)OC)c2n1
InChIInChI=1S/C24H26FN3O2/c1-3-22-27-21(19-8-5-9-20(23(19)28-22)24(29)30-2)12-17(10-15-13-26-14-15)16-6-4-7-18(25)11-16/h4-9,11,15,17,26H,3,10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyBRWVSOYSRRAKGR-KRWDZBQOSA-N
XLogP4.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate?
The IUPAC name of methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate (CID 141424313) is methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate?
The canonical SMILES for methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate is CCc1nc(C[C@H](CC2CNC2)c2cccc(F)c2)c2cccc(C(=O)OC)c2n1.
What is the InChIKey of methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate?
The InChIKey is BRWVSOYSRRAKGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-3-22-27-21(19-8-5-9-20(23(19)28-22)24(29)30-2)12-17(10-15-13-26-14-15)16-6-4-7-18(25)11-16/h4-9,11,15,17,26H,3,10,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate?
methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-(azetidin-3-yl)-2-(3-fluorophenyl)propyl]-2-ethylquinazoline-8-carboxylate is sourced from PubChem (CID 141424313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).