4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide

C22H23FN4O — CID 66714678

IUPAC4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide
SMILESCc1nc(C[C@H](CN2CCC2)c2cccc(F)c2)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C22H23FN4O/c1-14-25-20(18-7-3-8-19(22(24)28)21(18)26-14)12-16(13-27-9-4-10-27)15-5-2-6-17(23)11-15/h2-3,5-8,11,16H,4,9-10,12-13H2,1H3,(H2,24,28)/t16-/m1/s1
InChIKeyFNHYSUBXBFOTCI-MRXNPFEDSA-N
MW378.45 g/mol
LogP3.21
Rot. Bonds6

About 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide

4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide (PubChem CID 66714678) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide
PubChem CID66714678
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide
SMILESCc1nc(C[C@H](CN2CCC2)c2cccc(F)c2)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C22H23FN4O/c1-14-25-20(18-7-3-8-19(22(24)28)21(18)26-14)12-16(13-27-9-4-10-27)15-5-2-6-17(23)11-15/h2-3,5-8,11,16H,4,9-10,12-13H2,1H3,(H2,24,28)/t16-/m1/s1
InChIKeyFNHYSUBXBFOTCI-MRXNPFEDSA-N
XLogP3.21
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide?
The IUPAC name of 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide (CID 66714678) is 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide?
The canonical SMILES for 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide is Cc1nc(C[C@H](CN2CCC2)c2cccc(F)c2)c2cccc(C(N)=O)c2n1.
What is the InChIKey of 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide?
The InChIKey is FNHYSUBXBFOTCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14-25-20(18-7-3-8-19(22(24)28)21(18)26-14)12-16(13-27-9-4-10-27)15-5-2-6-17(23)11-15/h2-3,5-8,11,16H,4,9-10,12-13H2,1H3,(H2,24,28)/t16-/m1/s1.
What are the key properties of 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide?
4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(azetidin-1-yl)-2-(3-fluorophenyl)propyl]-2-methylquinazoline-8-carboxamide is sourced from PubChem (CID 66714678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).