1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea

C22H27N3O4 — CID 93121838

IUPAC1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
SMILESCOCCCN1Cc2cc(NC(=O)NCc3ccccc3)ccc2O[C@H](C)C1=O
InChIInChI=1S/C22H27N3O4/c1-16-21(26)25(11-6-12-28-2)15-18-13-19(9-10-20(18)29-16)24-22(27)23-14-17-7-4-3-5-8-17/h3-5,7-10,13,16H,6,11-12,14-15H2,1-2H3,(H2,23,24,27)/t16-/m1/s1
InChIKeyQPWOBTJETJMKOC-MRXNPFEDSA-N
MW397.48 g/mol
LogP3.15
Rot. Bonds7

About 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea

1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 93121838) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
PubChem CID93121838
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
SMILESCOCCCN1Cc2cc(NC(=O)NCc3ccccc3)ccc2O[C@H](C)C1=O
InChIInChI=1S/C22H27N3O4/c1-16-21(26)25(11-6-12-28-2)15-18-13-19(9-10-20(18)29-16)24-22(27)23-14-17-7-4-3-5-8-17/h3-5,7-10,13,16H,6,11-12,14-15H2,1-2H3,(H2,23,24,27)/t16-/m1/s1
InChIKeyQPWOBTJETJMKOC-MRXNPFEDSA-N
XLogP3.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801795
2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121125
1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42804277
N-[2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 42801569
(2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121006
1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121870
4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801782
N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93120531
N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121227
1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801779
(2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121417

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?
The IUPAC name of 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (CID 93121838) is 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?
The canonical SMILES for 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is COCCCN1Cc2cc(NC(=O)NCc3ccccc3)ccc2O[C@H](C)C1=O.
What is the InChIKey of 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?
The InChIKey is QPWOBTJETJMKOC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16-21(26)25(11-6-12-28-2)15-18-13-19(9-10-20(18)29-16)24-22(27)23-14-17-7-4-3-5-8-17/h3-5,7-10,13,16H,6,11-12,14-15H2,1-2H3,(H2,23,24,27)/t16-/m1/s1.
What are the key properties of 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?
1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 397.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 93121838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).