(4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C14H17BrN2O2 — CID 110147243

IUPAC(4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3Br)C[C@@H]2N1
InChIInChI=1S/C14H17BrN2O2/c15-11-4-2-1-3-10(11)7-17-6-5-13-12(8-17)16-14(18)9-19-13/h1-4,12-13H,5-9H2,(H,16,18)/t12-,13-/m0/s1
InChIKeyMITSBVRCLGMJBA-STQMWFEESA-N
MW325.21 g/mol
LogP1.54
Rot. Bonds2

About (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110147243) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID110147243
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3Br)C[C@@H]2N1
InChIInChI=1S/C14H17BrN2O2/c15-11-4-2-1-3-10(11)7-17-6-5-13-12(8-17)16-14(18)9-19-13/h1-4,12-13H,5-9H2,(H,16,18)/t12-,13-/m0/s1
InChIKeyMITSBVRCLGMJBA-STQMWFEESA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135641
2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid
CID 110127105
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135677
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774958
(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde
CID 156649005
(4aS,8aS)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147167
4-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]morpholine
CID 63170781
3-bromo-1-[(2-bromophenyl)methyl]piperidine
CID 80679518
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 110147243) is (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(Cc3ccccc3Br)C[C@@H]2N1.
What is the InChIKey of (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is MITSBVRCLGMJBA-STQMWFEESA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-11-4-2-1-3-10(11)7-17-6-5-13-12(8-17)16-14(18)9-19-13/h1-4,12-13H,5-9H2,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 325.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110147243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).