4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one

C21H24ClNO2 — CID 45212389

IUPAC4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one
SMILESCc1ccc2c(c1)CN(C(=O)CCCc1ccc(Cl)cc1)CC(C)O2
InChIInChI=1S/C21H24ClNO2/c1-15-6-11-20-18(12-15)14-23(13-16(2)25-20)21(24)5-3-4-17-7-9-19(22)10-8-17/h6-12,16H,3-5,13-14H2,1-2H3
InChIKeyFZNCFIYQVMQMGE-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.78
Rot. Bonds4

About 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one

4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one (PubChem CID 45212389) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one
PubChem CID45212389
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one
SMILESCc1ccc2c(c1)CN(C(=O)CCCc1ccc(Cl)cc1)CC(C)O2
InChIInChI=1S/C21H24ClNO2/c1-15-6-11-20-18(12-15)14-23(13-16(2)25-20)21(24)5-3-4-17-7-9-19(22)10-8-17/h6-12,16H,3-5,13-14H2,1-2H3
InChIKeyFZNCFIYQVMQMGE-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one (CID 45212389) is 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one is Cc1ccc2c(c1)CN(C(=O)CCCc1ccc(Cl)cc1)CC(C)O2.
What is the InChIKey of 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one?
The InChIKey is FZNCFIYQVMQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-15-6-11-20-18(12-15)14-23(13-16(2)25-20)21(24)5-3-4-17-7-9-19(22)10-8-17/h6-12,16H,3-5,13-14H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one?
4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one has a molecular weight of 357.88 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one is sourced from PubChem (CID 45212389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).