1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea

C14H19N3O3 — CID 110775255

IUPAC1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H19N3O3/c1-9(2)16-14(19)15-8-10-3-4-12-11(7-10)17-13(18)5-6-20-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyDJDSKRLLRQKSLF-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.62
Rot. Bonds3

About 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea

1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea (PubChem CID 110775255) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
PubChem CID110775255
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H19N3O3/c1-9(2)16-14(19)15-8-10-3-4-12-11(7-10)17-13(18)5-6-20-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyDJDSKRLLRQKSLF-UHFFFAOYSA-N
XLogP1.62
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
CID 110783804
1-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775263
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770729
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-propan-2-ylurea
CID 110775237
6-oxo-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110794379
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide
CID 110783780
7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82498132
3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82498920
1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774636

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea (CID 110775255) is 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea?
The InChIKey is DJDSKRLLRQKSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(2)16-14(19)15-8-10-3-4-12-11(7-10)17-13(18)5-6-20-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea?
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea has a molecular weight of 277.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 110775255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).