(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one

C10H14BrNO2 — CID 102077158

IUPAC(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
SMILESC[C@H]1C=CC[C@@H]2C[C@H](CBr)OC(=O)N21
InChIInChI=1S/C10H14BrNO2/c1-7-3-2-4-8-5-9(6-11)14-10(13)12(7)8/h2-3,7-9H,4-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyCXTQVNHMEALHNJ-DJLDLDEBSA-N
MW260.13 g/mol
LogP2.31
Rot. Bonds1

About (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one

(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one (PubChem CID 102077158) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
PubChem CID102077158
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
SMILESC[C@H]1C=CC[C@@H]2C[C@H](CBr)OC(=O)N21
InChIInChI=1S/C10H14BrNO2/c1-7-3-2-4-8-5-9(6-11)14-10(13)12(7)8/h2-3,7-9H,4-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyCXTQVNHMEALHNJ-DJLDLDEBSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 16658009
(4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 16658054
(3R,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 16658084
(4aS,8S)-5-bromo-3-methylidene-8-prop-2-enyl-4,4a,7,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one
CID 16658089
(4aR,8S)-7-bromo-3-methylidene-8-prop-2-enyl-4,4a,5,8-tetrahydropyrido[1,2-c][1,3]oxazin-1-one
CID 16658090
(3S,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 102077157

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one (CID 102077158) is (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one is C[C@H]1C=CC[C@@H]2C[C@H](CBr)OC(=O)N21.
What is the InChIKey of (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one?
The InChIKey is CXTQVNHMEALHNJ-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-7-3-2-4-8-5-9(6-11)14-10(13)12(7)8/h2-3,7-9H,4-6H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one?
(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one has a molecular weight of 260.13 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 102077158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).