1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine

C15H19BrF2N2O — CID 106263550

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine
SMILESFc1ccc(Br)c(F)c1CNCC1CN2CCCC2CO1
InChIInChI=1S/C15H19BrF2N2O/c16-13-3-4-14(17)12(15(13)18)7-19-6-11-8-20-5-1-2-10(20)9-21-11/h3-4,10-11,19H,1-2,5-9H2
InChIKeyJMISKVTUGYJVJR-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.68
Rot. Bonds4

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine (PubChem CID 106263550) has the molecular formula C15H19BrF2N2O and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine
PubChem CID106263550
Molecular FormulaC15H19BrF2N2O
Molecular Weight361.23 g/mol
Exact Mass360.06
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine
SMILESFc1ccc(Br)c(F)c1CNCC1CN2CCCC2CO1
InChIInChI=1S/C15H19BrF2N2O/c16-13-3-4-14(17)12(15(13)18)7-19-6-11-8-20-5-1-2-10(20)9-21-11/h3-4,10-11,19H,1-2,5-9H2
InChIKeyJMISKVTUGYJVJR-UHFFFAOYSA-N
XLogP2.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine (CID 106263550) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine is Fc1ccc(Br)c(F)c1CNCC1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine?
The InChIKey is JMISKVTUGYJVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2N2O/c16-13-3-4-14(17)12(15(13)18)7-19-6-11-8-20-5-1-2-10(20)9-21-11/h3-4,10-11,19H,1-2,5-9H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine has a molecular weight of 361.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine is sourced from PubChem (CID 106263550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).