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

C23H20ClFN4O2 — CID 171833462

IUPAC5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one
SMILESCn1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc1=O
InChIInChI=1S/C23H20ClFN4O2/c1-27-22(30)8-15(12-26-27)13-28-6-7-31-23-17(14-28)10-19(11-20(23)24)29-5-4-16-9-18(25)2-3-21(16)29/h2-5,8-12H,6-7,13-14H2,1H3
InChIKeyRLHHUJNLLZMEJC-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.91
Rot. Bonds3

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

5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one (PubChem CID 171833462) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one
PubChem CID171833462
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one
SMILESCn1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc1=O
InChIInChI=1S/C23H20ClFN4O2/c1-27-22(30)8-15(12-26-27)13-28-6-7-31-23-17(14-28)10-19(11-20(23)24)29-5-4-16-9-18(25)2-3-21(16)29/h2-5,8-12H,6-7,13-14H2,1H3
InChIKeyRLHHUJNLLZMEJC-UHFFFAOYSA-N
XLogP3.91
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one (CID 171833462) is 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one is Cn1ncc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc1=O.
What is the InChIKey of 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one?
The InChIKey is RLHHUJNLLZMEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-27-22(30)8-15(12-26-27)13-28-6-7-31-23-17(14-28)10-19(11-20(23)24)29-5-4-16-9-18(25)2-3-21(16)29/h2-5,8-12H,6-7,13-14H2,1H3.
What are the key properties of 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one?
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one has a molecular weight of 438.89 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 171833462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).