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

C21H30F2N6O2 — CID 168954108

IUPAC2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C21H30F2N6O2/c1-14-4-8-29(14)20-25-18-16(3-2-5-21(18,22)23)19(26-20)28-11-15(12-28)31-13-17(30)27-9-6-24-7-10-27/h14-15,24H,2-13H2,1H3/t14-/m0/s1
InChIKeyBYSORCGWHQPNPC-AWEZNQCLSA-N
MW436.51 g/mol
LogP1.14
Rot. Bonds5

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

2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone (PubChem CID 168954108) has the molecular formula C21H30F2N6O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
PubChem CID168954108
Molecular FormulaC21H30F2N6O2
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Name2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C21H30F2N6O2/c1-14-4-8-29(14)20-25-18-16(3-2-5-21(18,22)23)19(26-20)28-11-15(12-28)31-13-17(30)27-9-6-24-7-10-27/h14-15,24H,2-13H2,1H3/t14-/m0/s1
InChIKeyBYSORCGWHQPNPC-AWEZNQCLSA-N
XLogP1.14
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
The IUPAC name of 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone (CID 168954108) is 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CCC2.
What is the InChIKey of 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
The InChIKey is BYSORCGWHQPNPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30F2N6O2/c1-14-4-8-29(14)20-25-18-16(3-2-5-21(18,22)23)19(26-20)28-11-15(12-28)31-13-17(30)27-9-6-24-7-10-27/h14-15,24H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone has a molecular weight of 436.51 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).