1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea

C23H29N3O4 — CID 30377839

IUPAC1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1
InChIInChI=1S/C23H29N3O4/c1-15(2)13-26-19-11-8-17(12-20(19)30-14-23(3,4)21(26)27)25-22(28)24-16-6-9-18(29-5)10-7-16/h6-12,15H,13-14H2,1-5H3,(H2,24,25,28)
InChIKeyWQSVPAOHEGPGKR-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.75
Rot. Bonds5

About 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea

1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea (PubChem CID 30377839) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
PubChem CID30377839
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1
InChIInChI=1S/C23H29N3O4/c1-15(2)13-26-19-11-8-17(12-20(19)30-14-23(3,4)21(26)27)25-22(28)24-16-6-9-18(29-5)10-7-16/h6-12,15H,13-14H2,1-5H3,(H2,24,25,28)
InChIKeyWQSVPAOHEGPGKR-UHFFFAOYSA-N
XLogP4.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide
CID 40886988
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
CID 30377948
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(4-methoxyphenoxy)acetamide
CID 40887709
4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide
CID 40886989
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
CID 40886968
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methylbenzamide
CID 40886928
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide
CID 40886980
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 30377507
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 40887642
1-tert-butyl-3-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]urea
CID 30377943
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377529

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea (CID 30377839) is 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1.
What is the InChIKey of 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is WQSVPAOHEGPGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15(2)13-26-19-11-8-17(12-20(19)30-14-23(3,4)21(26)27)25-22(28)24-16-6-9-18(29-5)10-7-16/h6-12,15H,13-14H2,1-5H3,(H2,24,25,28).
What are the key properties of 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea?
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 411.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 30377839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).