1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea

C24H28N4O4 — CID 22871713

IUPAC1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
SMILESCc1cccc(NC(=O)N[C@@H]2COc3ccccc3N(CC(=O)N3CCCCC3)C2=O)c1
InChIInChI=1S/C24H28N4O4/c1-17-8-7-9-18(14-17)25-24(31)26-19-16-32-21-11-4-3-10-20(21)28(23(19)30)15-22(29)27-12-5-2-6-13-27/h3-4,7-11,14,19H,2,5-6,12-13,15-16H2,1H3,(H2,25,26,31)/t19-/m1/s1
InChIKeyFWWZHCQIZMUSOT-LJQANCHMSA-N
MW436.51 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea

1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea (PubChem CID 22871713) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
PubChem CID22871713
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
SMILESCc1cccc(NC(=O)N[C@@H]2COc3ccccc3N(CC(=O)N3CCCCC3)C2=O)c1
InChIInChI=1S/C24H28N4O4/c1-17-8-7-9-18(14-17)25-24(31)26-19-16-32-21-11-4-3-10-20(21)28(23(19)30)15-22(29)27-12-5-2-6-13-27/h3-4,7-11,14,19H,2,5-6,12-13,15-16H2,1H3,(H2,25,26,31)/t19-/m1/s1
InChIKeyFWWZHCQIZMUSOT-LJQANCHMSA-N
XLogP2.92
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea (CID 22871713) is 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea is Cc1cccc(NC(=O)N[C@@H]2COc3ccccc3N(CC(=O)N3CCCCC3)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea?
The InChIKey is FWWZHCQIZMUSOT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17-8-7-9-18(14-17)25-24(31)26-19-16-32-21-11-4-3-10-20(21)28(23(19)30)15-22(29)27-12-5-2-6-13-27/h3-4,7-11,14,19H,2,5-6,12-13,15-16H2,1H3,(H2,25,26,31)/t19-/m1/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea?
1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea has a molecular weight of 436.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea is sourced from PubChem (CID 22871713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).