N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide

C18H20N2O5 — CID 91761985

IUPACN-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide
SMILESNC(=O)CO[C@@H]1COCC[C@H]1NC(=O)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C18H20N2O5/c19-17(21)11-25-16-10-23-7-6-14(16)20-18(22)13-5-8-24-15-4-2-1-3-12(15)9-13/h1-5,8-9,14,16H,6-7,10-11H2,(H2,19,21)(H,20,22)/t14-,16-/m1/s1
InChIKeyIGUGYKYILHHOJF-GDBMZVCRSA-N
MW344.37 g/mol
LogP0.75
Rot. Bonds5

About N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide

N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide (PubChem CID 91761985) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide
PubChem CID91761985
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide
SMILESNC(=O)CO[C@@H]1COCC[C@H]1NC(=O)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C18H20N2O5/c19-17(21)11-25-16-10-23-7-6-14(16)20-18(22)13-5-8-24-15-4-2-1-3-12(15)9-13/h1-5,8-9,14,16H,6-7,10-11H2,(H2,19,21)(H,20,22)/t14-,16-/m1/s1
InChIKeyIGUGYKYILHHOJF-GDBMZVCRSA-N
XLogP0.75
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide 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

N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide
CID 131914780
N-cyclohexyl-1-benzoxepine-4-carboxamide
CID 16648766
N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-2,3-difluoro-6-methoxybenzamide
CID 91780813
N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 91780574
2-[(3S,4R)-4-[(2-morpholin-4-ylbenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91793018
N-[(3S,4R)-3-[2-(dimethylamino)-2-oxoethoxy]oxan-4-yl]-2-methylsulfanylbenzamide
CID 91785227
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-fluorobenzamide
CID 91767703
3-hydroxy-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]pyridine-2-carboxamide
CID 91768844
4-(hydroxymethyl)-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]benzamide
CID 91795848
3-cyclopropyl-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-1,2-oxazole-5-carboxamide
CID 91763043
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-2-(benzotriazol-2-yl)acetamide
CID 90653846
N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 91787671

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide (CID 91761985) is N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide is NC(=O)CO[C@@H]1COCC[C@H]1NC(=O)C1=Cc2ccccc2OC=C1.
What is the InChIKey of N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is IGUGYKYILHHOJF-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H20N2O5/c19-17(21)11-25-16-10-23-7-6-14(16)20-18(22)13-5-8-24-15-4-2-1-3-12(15)9-13/h1-5,8-9,14,16H,6-7,10-11H2,(H2,19,21)(H,20,22)/t14-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide?
N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 91761985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).