(1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane

C13H12BrN3O — CID 170940728

IUPAC(1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESBrc1ccc2nc(N3[C@@H]4COC[C@H]3C4)ncc2c1
InChIInChI=1S/C13H12BrN3O/c14-9-1-2-12-8(3-9)5-15-13(16-12)17-10-4-11(17)7-18-6-10/h1-3,5,10-11H,4,6-7H2/t10-,11+
InChIKeyRIRMHPWWNMSMGT-PHIMTYICSA-N
MW306.16 g/mol
LogP2.37
Rot. Bonds1

About (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane

(1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane (PubChem CID 170940728) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane
PubChem CID170940728
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name(1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESBrc1ccc2nc(N3[C@@H]4COC[C@H]3C4)ncc2c1
InChIInChI=1S/C13H12BrN3O/c14-9-1-2-12-8(3-9)5-15-13(16-12)17-10-4-11(17)7-18-6-10/h1-3,5,10-11H,4,6-7H2/t10-,11+
InChIKeyRIRMHPWWNMSMGT-PHIMTYICSA-N
XLogP2.37
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane with MolForge

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Related Compounds

6-bromo-2-piperidin-1-ylquinazoline
CID 165497693
6-bromo-2-[3-(triazol-2-yl)azetidin-1-yl]quinazoline
CID 165435723
1-(6-bromoquinazolin-2-yl)-N,N-dimethylpiperidin-4-amine
CID 172905670
4-(6-bromoquinazolin-2-yl)-2,2-dimethylmorpholine
CID 170707996
1-(6-bromoquinazolin-2-yl)-N-methylpiperidine-4-carboxamide
CID 171691467
6-bromo-2-chloroquinazoline;ethane
CID 143712376
6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 136562421
5-bromo-1-(oxetan-3-yl)benzimidazole
CID 83488440
5-bromo-1-(oxetan-3-ylmethyl)indazole
CID 166147252
6-bromo-N-cyclopentylquinazolin-2-amine
CID 118048975
6-bromo-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]quinazoline
CID 171705386
1-(6-bromoquinazolin-2-yl)-N-tert-butylpyrrolidine-3-carboxamide
CID 155800437

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane (CID 170940728) is (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane is Brc1ccc2nc(N3[C@@H]4COC[C@H]3C4)ncc2c1.
What is the InChIKey of (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane?
The InChIKey is RIRMHPWWNMSMGT-PHIMTYICSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-9-1-2-12-8(3-9)5-15-13(16-12)17-10-4-11(17)7-18-6-10/h1-3,5,10-11H,4,6-7H2/t10-,11+.
What are the key properties of (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane?
(1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane has a molecular weight of 306.16 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(6-bromoquinazolin-2-yl)-3-oxa-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170940728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).