N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide

C21H21ClN2O3 — CID 40947608

IUPACN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide
SMILESO=C(CCC1CCCC1)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2
InChIInChI=1S/C21H21ClN2O3/c22-14-6-8-19-17(11-14)24-21(26)16-12-15(7-9-18(16)27-19)23-20(25)10-5-13-3-1-2-4-13/h6-9,11-13H,1-5,10H2,(H,23,25)(H,24,26)
InChIKeyDCXOYWPQDMPAGA-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.61
Rot. Bonds4

About N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide

N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide (PubChem CID 40947608) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide
PubChem CID40947608
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide
SMILESO=C(CCC1CCCC1)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2
InChIInChI=1S/C21H21ClN2O3/c22-14-6-8-19-17(11-14)24-21(26)16-12-15(7-9-18(16)27-19)23-20(25)10-5-13-3-1-2-4-13/h6-9,11-13H,1-5,10H2,(H,23,25)(H,24,26)
InChIKeyDCXOYWPQDMPAGA-UHFFFAOYSA-N
XLogP5.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
CID 40947609
3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide
CID 118373527
3-cyclopentyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propanamide
CID 20933383
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707
N-(3-chlorophenyl)-3-cyclohexylpropanamide
CID 803651
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
3-cyclopentyl-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide
CID 18570800
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40889319
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
CID 40947512

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide?
The IUPAC name of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide (CID 40947608) is N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide.
What is the SMILES notation for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide?
The canonical SMILES for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide is O=C(CCC1CCCC1)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2.
What is the InChIKey of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide?
The InChIKey is DCXOYWPQDMPAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-14-6-8-19-17(11-14)24-21(26)16-12-15(7-9-18(16)27-19)23-20(25)10-5-13-3-1-2-4-13/h6-9,11-13H,1-5,10H2,(H,23,25)(H,24,26).
What are the key properties of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide?
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide has a molecular weight of 384.86 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide is sourced from PubChem (CID 40947608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).