N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

C15H17N3O3 — CID 138011518

IUPACN-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCc1nocc1CNC(=O)C1NCCOc2ccccc21
InChIInChI=1S/C15H17N3O3/c1-10-11(9-21-18-10)8-17-15(19)14-12-4-2-3-5-13(12)20-7-6-16-14/h2-5,9,14,16H,6-8H2,1H3,(H,17,19)
InChIKeyAOQCKJYCQOKASG-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.32
Rot. Bonds3

About N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (PubChem CID 138011518) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
PubChem CID138011518
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCc1nocc1CNC(=O)C1NCCOc2ccccc21
InChIInChI=1S/C15H17N3O3/c1-10-11(9-21-18-10)8-17-15(19)14-12-4-2-3-5-13(12)20-7-6-16-14/h2-5,9,14,16H,6-8H2,1H3,(H,17,19)
InChIKeyAOQCKJYCQOKASG-UHFFFAOYSA-N
XLogP1.32
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide with MolForge

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Related Compounds

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014959
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138010022
(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 97033005
N-[(3-methyl-1,2-oxazol-4-yl)methyl]cyclopropanecarboxamide
CID 130987515
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014830
N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138009990
oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 52983570
N-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62996110
N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2-pyridin-4-ylbenzamide
CID 146099356
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648124
1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea
CID 165450407
N-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708848

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (CID 138011518) is N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is Cc1nocc1CNC(=O)C1NCCOc2ccccc21.
What is the InChIKey of N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The InChIKey is AOQCKJYCQOKASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-11(9-21-18-10)8-17-15(19)14-12-4-2-3-5-13(12)20-7-6-16-14/h2-5,9,14,16H,6-8H2,1H3,(H,17,19).
What are the key properties of N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 138011518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).