(4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

C12H20N2O2 — CID 134789514

IUPAC(4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESO=C1C[C@@H]2CCN(C3COC3)C[C@@H]2CCN1
InChIInChI=1S/C12H20N2O2/c15-12-5-9-2-4-14(11-7-16-8-11)6-10(9)1-3-13-12/h9-11H,1-8H2,(H,13,15)/t9-,10-/m0/s1
InChIKeyCFEAFLYQPDECHA-UWVGGRQHSA-N
MW224.30 g/mol
LogP0.23
Rot. Bonds1

About (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

(4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (PubChem CID 134789514) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
PubChem CID134789514
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESO=C1C[C@@H]2CCN(C3COC3)C[C@@H]2CCN1
InChIInChI=1S/C12H20N2O2/c15-12-5-9-2-4-14(11-7-16-8-11)6-10(9)1-3-13-12/h9-11H,1-8H2,(H,13,15)/t9-,10-/m0/s1
InChIKeyCFEAFLYQPDECHA-UWVGGRQHSA-N
XLogP0.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (CID 134789514) is (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is O=C1C[C@@H]2CCN(C3COC3)C[C@@H]2CCN1.
What is the InChIKey of (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The InChIKey is CFEAFLYQPDECHA-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12-5-9-2-4-14(11-7-16-8-11)6-10(9)1-3-13-12/h9-11H,1-8H2,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
(4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one has a molecular weight of 224.30 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 134789514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).