(3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol

C14H14BrF2N3O2 — CID 170740164

IUPAC(3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2cc(C(F)F)cc(Br)c2n1
InChIInChI=1S/C14H14BrF2N3O2/c15-9-4-7(13(16)17)3-8-5-18-14(20-12(8)9)19-10-1-2-22-6-11(10)21/h3-5,10-11,13,21H,1-2,6H2,(H,18,19,20)/t10-,11-/m1/s1
InChIKeyOBWZGMFVQGHGMF-GHMZBOCLSA-N
MW374.19 g/mol
LogP2.89
Rot. Bonds3

About (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol (PubChem CID 170740164) has the molecular formula C14H14BrF2N3O2 and a molecular weight of 374.19 g/mol. Its IUPAC name is (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol
PubChem CID170740164
Molecular FormulaC14H14BrF2N3O2
Molecular Weight374.19 g/mol
Exact Mass373.02
IUPAC Name(3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2cc(C(F)F)cc(Br)c2n1
InChIInChI=1S/C14H14BrF2N3O2/c15-9-4-7(13(16)17)3-8-5-18-14(20-12(8)9)19-10-1-2-22-6-11(10)21/h3-5,10-11,13,21H,1-2,6H2,(H,18,19,20)/t10-,11-/m1/s1
InChIKeyOBWZGMFVQGHGMF-GHMZBOCLSA-N
XLogP2.89
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol (CID 170740164) is (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol is O[C@@H]1COCC[C@H]1Nc1ncc2cc(C(F)F)cc(Br)c2n1.
What is the InChIKey of (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol?
The InChIKey is OBWZGMFVQGHGMF-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H14BrF2N3O2/c15-9-4-7(13(16)17)3-8-5-18-14(20-12(8)9)19-10-1-2-22-6-11(10)21/h3-5,10-11,13,21H,1-2,6H2,(H,18,19,20)/t10-,11-/m1/s1.
What are the key properties of (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol has a molecular weight of 374.19 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 170740164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).