4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one

C23H20ClN3O2 — CID 162403813

IUPAC4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one
SMILESO=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5ccccc54)cc3C2)cc[nH]1
InChIInChI=1S/C23H20ClN3O2/c24-20-13-19(27-8-6-17-3-1-2-4-21(17)27)12-18-15-26(9-10-29-23(18)20)14-16-5-7-25-22(28)11-16/h1-8,11-13H,9-10,14-15H2,(H,25,28)
InChIKeyATQYQCKEHZEOEK-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.37
Rot. Bonds3

About 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one

4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one (PubChem CID 162403813) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one
PubChem CID162403813
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one
SMILESO=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5ccccc54)cc3C2)cc[nH]1
InChIInChI=1S/C23H20ClN3O2/c24-20-13-19(27-8-6-17-3-1-2-4-21(17)27)12-18-15-26(9-10-29-23(18)20)14-16-5-7-25-22(28)11-16/h1-8,11-13H,9-10,14-15H2,(H,25,28)
InChIKeyATQYQCKEHZEOEK-UHFFFAOYSA-N
XLogP4.37
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one with MolForge

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Related Compounds

4-((9-chloro-7-(5-fluoro-1H-indol-1-yl)-2,3-dihydrobenzo(f)(1,4)oxazepin-4(5H)-yl)methyl)pyridin-2(1H)-one
CID 56927669
ethyl 2-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
CID 44391408
4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
CID 122180297
US8722896, (+/-)-2-Methyl-3-(N-methyl-indol-7-ylmethylamino)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080514
US8722896, (+/-)-2-Methyl-3-(Indol-7-ylmethylamino)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080571
US8722896, (+/-)-2-Methyl-3-(N-methyl-indol-4-ylmethylamino)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080596
N-[(6-chloro-5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enamide
CID 176115991
2-(2,4-Dichlorophenoxy)-N~1~-[2-(1H-indol-1-YL)ethyl]acetamide
CID 4335992
N-(2-(7-chloro-3-oxo-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)ethyl)-2-(1H-indol-1-yl)acetamide
CID 91632322
2-(2-chloro-4-fluorophenoxy)-N-(3-indol-1-ylpropyl)acetamide
CID 9120019
2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(diethylamino)ethyl]indol-5-yl]acetamide
CID 9912442
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]piperidin-2-one
CID 76460608

Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one?
The IUPAC name of 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one (CID 162403813) is 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one is O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5ccccc54)cc3C2)cc[nH]1.
What is the InChIKey of 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one?
The InChIKey is ATQYQCKEHZEOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c24-20-13-19(27-8-6-17-3-1-2-4-21(17)27)12-18-15-26(9-10-29-23(18)20)14-16-5-7-25-22(28)11-16/h1-8,11-13H,9-10,14-15H2,(H,25,28).
What are the key properties of 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one?
4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one has a molecular weight of 405.89 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 162403813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).