1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea

C26H24ClN3O3 — CID 93121895

IUPAC1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)CN([C@@H]1CCCc3ccccc31)C(=O)CO2
InChIInChI=1S/C26H24ClN3O3/c27-19-7-4-8-20(14-19)28-26(32)29-21-11-12-24-18(13-21)15-30(25(31)16-33-24)23-10-3-6-17-5-1-2-9-22(17)23/h1-2,4-5,7-9,11-14,23H,3,6,10,15-16H2,(H2,28,29,32)/t23-/m1/s1
InChIKeyJKMZJBFBZCHMIW-HSZRJFAPSA-N
MW461.95 g/mol
LogP5.78
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea

1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 93121895) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea
PubChem CID93121895
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)CN([C@@H]1CCCc3ccccc31)C(=O)CO2
InChIInChI=1S/C26H24ClN3O3/c27-19-7-4-8-20(14-19)28-26(32)29-21-11-12-24-18(13-21)15-30(25(31)16-33-24)23-10-3-6-17-5-1-2-9-22(17)23/h1-2,4-5,7-9,11-14,23H,3,6,10,15-16H2,(H2,28,29,32)/t23-/m1/s1
InChIKeyJKMZJBFBZCHMIW-HSZRJFAPSA-N
XLogP5.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea (CID 93121895) is 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)CN([C@@H]1CCCc3ccccc31)C(=O)CO2.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea?
The InChIKey is JKMZJBFBZCHMIW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c27-19-7-4-8-20(14-19)28-26(32)29-21-11-12-24-18(13-21)15-30(25(31)16-33-24)23-10-3-6-17-5-1-2-9-22(17)23/h1-2,4-5,7-9,11-14,23H,3,6,10,15-16H2,(H2,28,29,32)/t23-/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea?
1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 461.95 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 93121895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).