N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

C20H22ClN3O3 — CID 90037711

IUPACN-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1COc2ccccc2N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C20H22ClN3O3/c1-13(22-2)19(25)23-16-12-27-18-9-4-3-8-17(18)24(20(16)26)11-14-6-5-7-15(21)10-14/h3-10,13,16,22H,11-12H2,1-2H3,(H,23,25)
InChIKeyPQRLHLPVCHREAB-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.36
Rot. Bonds5

About N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90037711) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90037711
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1COc2ccccc2N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C20H22ClN3O3/c1-13(22-2)19(25)23-16-12-27-18-9-4-3-8-17(18)24(20(16)26)11-14-6-5-7-15(21)10-14/h3-10,13,16,22H,11-12H2,1-2H3,(H,23,25)
InChIKeyPQRLHLPVCHREAB-UHFFFAOYSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 90037711) is N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1COc2ccccc2N(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is PQRLHLPVCHREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13(22-2)19(25)23-16-12-27-18-9-4-3-8-17(18)24(20(16)26)11-14-6-5-7-15(21)10-14/h3-10,13,16,22H,11-12H2,1-2H3,(H,23,25).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 387.87 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90037711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).