(4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C12H19BrN4O — CID 120908791

IUPAC(4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCc1nn(C)c(CN2CCO[C@H]3CNC[C@H]32)c1Br
InChIInChI=1S/C12H19BrN4O/c1-8-12(13)10(16(2)15-8)7-17-3-4-18-11-6-14-5-9(11)17/h9,11,14H,3-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyFRBBGIIRLIRWKM-KOLCDFICSA-N
MW315.22 g/mol
LogP0.66
Rot. Bonds2

About (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 120908791) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID120908791
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name(4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCc1nn(C)c(CN2CCO[C@H]3CNC[C@H]32)c1Br
InChIInChI=1S/C12H19BrN4O/c1-8-12(13)10(16(2)15-8)7-17-3-4-18-11-6-14-5-9(11)17/h9,11,14H,3-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyFRBBGIIRLIRWKM-KOLCDFICSA-N
XLogP0.66
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 120908791) is (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is Cc1nn(C)c(CN2CCO[C@H]3CNC[C@H]32)c1Br.
What is the InChIKey of (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is FRBBGIIRLIRWKM-KOLCDFICSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-8-12(13)10(16(2)15-8)7-17-3-4-18-11-6-14-5-9(11)17/h9,11,14H,3-7H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 315.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 120908791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).