(8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine

C13H15N3O — CID 86334619

IUPAC(8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
SMILESC[C@H]1CCNCc2nc(-c3ccccn3)oc21
InChIInChI=1S/C13H15N3O/c1-9-5-7-14-8-11-12(9)17-13(16-11)10-4-2-3-6-15-10/h2-4,6,9,14H,5,7-8H2,1H3/t9-/m0/s1
InChIKeyDBALDJNUIDSXOB-VIFPVBQESA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds1

About (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine

(8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine (PubChem CID 86334619) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Name(8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
PubChem CID86334619
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
SMILESC[C@H]1CCNCc2nc(-c3ccccn3)oc21
InChIInChI=1S/C13H15N3O/c1-9-5-7-14-8-11-12(9)17-13(16-11)10-4-2-3-6-15-10/h2-4,6,9,14H,5,7-8H2,1H3/t9-/m0/s1
InChIKeyDBALDJNUIDSXOB-VIFPVBQESA-N
XLogP2.33
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine with MolForge

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Related Compounds

2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
CID 58077170
5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 58077276
5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076950
3-fluoro-5-(7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl)benzonitrile
CID 66706312
4-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;dihydrochloride
CID 71298613
5-pyridin-2-yl-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 86820421
5-pyridin-2-yl-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 99727845
5-pyridin-2-yl-3-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 99727844
methyl 2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738174
2-pyridin-2-yl-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 58076965
2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
CID 82294059
2-phenyl-6-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076819

Frequently Asked Questions

What is the IUPAC name of (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine (CID 86334619) is (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine is C[C@H]1CCNCc2nc(-c3ccccn3)oc21.
What is the InChIKey of (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is DBALDJNUIDSXOB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-5-7-14-8-11-12(9)17-13(16-11)10-4-2-3-6-15-10/h2-4,6,9,14H,5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine?
(8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 229.28 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 86334619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).