2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

C25H21ClN4O3 — CID 15236278

IUPAC2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1ccccn1)c1coc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)n1
InChIInChI=1S/C25H21ClN4O3/c26-18-8-9-23-21(13-18)30(14-17-5-1-2-7-22(17)33-23)15-24-29-20(16-32-24)25(31)28-12-10-19-6-3-4-11-27-19/h1-9,11,13,16H,10,12,14-15H2,(H,28,31)
InChIKeySBQYZHBFIQPIGE-UHFFFAOYSA-N
MW460.92 g/mol
LogP5.01
Rot. Bonds6

About 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 15236278) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID15236278
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1ccccn1)c1coc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)n1
InChIInChI=1S/C25H21ClN4O3/c26-18-8-9-23-21(13-18)30(14-17-5-1-2-7-22(17)33-23)15-24-29-20(16-32-24)25(31)28-12-10-19-6-3-4-11-27-19/h1-9,11,13,16H,10,12,14-15H2,(H,28,31)
InChIKeySBQYZHBFIQPIGE-UHFFFAOYSA-N
XLogP5.01
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzylpiperidin-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850919
2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 67695075
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42834517
5-chloro-2-hydrazinyl-N-(2-pyridin-2-ylethyl)benzamide
CID 62236376
2-[(4-chlorophenoxy)methyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 39897975
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3471053
2-(1-amino-2-phenylethyl)-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 3807301
2-[[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42834790
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833048
2-(phenoxymethyl)-N-(2-pyrazin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42348179
2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 46001116
5-chloro-2-(ethylamino)-N-(2-pyridin-2-ylethyl)benzamide
CID 62171740

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (CID 15236278) is 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is O=C(NCCc1ccccn1)c1coc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)n1.
What is the InChIKey of 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is SBQYZHBFIQPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c26-18-8-9-23-21(13-18)30(14-17-5-1-2-7-22(17)33-23)15-24-29-20(16-32-24)25(31)28-12-10-19-6-3-4-11-27-19/h1-9,11,13,16H,10,12,14-15H2,(H,28,31).
What are the key properties of 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 15236278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).