2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C22H25F2N5O2 — CID 126896530

IUPAC2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESFC(F)COc1ncnc2ccc(N3CCN(Cc4nc5c(o4)CCCC5)CC3)cc12
InChIInChI=1S/C22H25F2N5O2/c23-20(24)13-30-22-16-11-15(5-6-17(16)25-14-26-22)29-9-7-28(8-10-29)12-21-27-18-3-1-2-4-19(18)31-21/h5-6,11,14,20H,1-4,7-10,12-13H2
InChIKeyMCWLMDDQIKVOKP-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.46
Rot. Bonds6

About 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 126896530) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID126896530
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESFC(F)COc1ncnc2ccc(N3CCN(Cc4nc5c(o4)CCCC5)CC3)cc12
InChIInChI=1S/C22H25F2N5O2/c23-20(24)13-30-22-16-11-15(5-6-17(16)25-14-26-22)29-9-7-28(8-10-29)12-21-27-18-3-1-2-4-19(18)31-21/h5-6,11,14,20H,1-4,7-10,12-13H2
InChIKeyMCWLMDDQIKVOKP-UHFFFAOYSA-N
XLogP3.46
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole with MolForge

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Related Compounds

5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 126896518
2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 126896472
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 126896543
4-(2,2-difluoroethoxy)-6-[4-[(5-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazoline
CID 126896504
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole
CID 126896534
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpyrazin-2-one
CID 126896494
4-(2,2-difluoroethoxy)-6-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]quinazoline
CID 126896570
5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one
CID 126896557
4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
CID 126896480
[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 126896440
3-propan-2-yl-5-[[4-(4-propan-2-yloxyquinazolin-6-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 126895053
3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one
CID 126896553

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 126896530) is 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is FC(F)COc1ncnc2ccc(N3CCN(Cc4nc5c(o4)CCCC5)CC3)cc12.
What is the InChIKey of 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is MCWLMDDQIKVOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c23-20(24)13-30-22-16-11-15(5-6-17(16)25-14-26-22)29-9-7-28(8-10-29)12-21-27-18-3-1-2-4-19(18)31-21/h5-6,11,14,20H,1-4,7-10,12-13H2.
What are the key properties of 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 429.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 126896530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).