1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol

C15H20F2N4O — CID 168954040

IUPAC1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol
SMILESC[C@H]1CCN1c1nc(N2CC(O)C2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C15H20F2N4O/c1-9-4-6-21(9)14-18-12-11(3-2-5-15(12,16)17)13(19-14)20-7-10(22)8-20/h9-10,22H,2-8H2,1H3/t9-/m0/s1
InChIKeyKMOISJBFXUALMT-VIFPVBQESA-N
MW310.35 g/mol
LogP1.68
Rot. Bonds2

About 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol

1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol (PubChem CID 168954040) has the molecular formula C15H20F2N4O and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol
PubChem CID168954040
Molecular FormulaC15H20F2N4O
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol
SMILESC[C@H]1CCN1c1nc(N2CC(O)C2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C15H20F2N4O/c1-9-4-6-21(9)14-18-12-11(3-2-5-15(12,16)17)13(19-14)20-7-10(22)8-20/h9-10,22H,2-8H2,1H3/t9-/m0/s1
InChIKeyKMOISJBFXUALMT-VIFPVBQESA-N
XLogP1.68
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol?
The IUPAC name of 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol (CID 168954040) is 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol is C[C@H]1CCN1c1nc(N2CC(O)C2)c2c(n1)C(F)(F)CCC2.
What is the InChIKey of 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol?
The InChIKey is KMOISJBFXUALMT-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20F2N4O/c1-9-4-6-21(9)14-18-12-11(3-2-5-15(12,16)17)13(19-14)20-7-10(22)8-20/h9-10,22H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol?
1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol has a molecular weight of 310.35 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-ol is sourced from PubChem (CID 168954040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).