(2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one

C18H27N3O2 — CID 136585230

IUPAC(2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C18H27N3O2/c1-13(2)16(19)17(22)21-9-7-18(8-10-21)12-20-11-14-5-3-4-6-15(14)23-18/h3-6,13,16,20H,7-12,19H2,1-2H3/t16-/m0/s1
InChIKeyKINWFCMSBDJAOJ-INIZCTEOSA-N
MW317.43 g/mol
LogP1.51
Rot. Bonds2

About (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one

(2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one (PubChem CID 136585230) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one
PubChem CID136585230
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C18H27N3O2/c1-13(2)16(19)17(22)21-9-7-18(8-10-21)12-20-11-14-5-3-4-6-15(14)23-18/h3-6,13,16,20H,7-12,19H2,1-2H3/t16-/m0/s1
InChIKeyKINWFCMSBDJAOJ-INIZCTEOSA-N
XLogP1.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one (CID 136585230) is (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC2(CC1)CNCc1ccccc1O2.
What is the InChIKey of (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one?
The InChIKey is KINWFCMSBDJAOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(2)16(19)17(22)21-9-7-18(8-10-21)12-20-11-14-5-3-4-6-15(14)23-18/h3-6,13,16,20H,7-12,19H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one?
(2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one has a molecular weight of 317.43 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one is sourced from PubChem (CID 136585230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).