7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one

C18H18ClNO3 — CID 53152552

IUPAC7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
SMILESCCOc1cccc(CN2Cc3cc(Cl)ccc3OCC2=O)c1
InChIInChI=1S/C18H18ClNO3/c1-2-22-16-5-3-4-13(8-16)10-20-11-14-9-15(19)6-7-17(14)23-12-18(20)21/h3-9H,2,10-12H2,1H3
InChIKeyFUKAACBVVAHKJW-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.66
Rot. Bonds4

About 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one

7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one (PubChem CID 53152552) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
PubChem CID53152552
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
SMILESCCOc1cccc(CN2Cc3cc(Cl)ccc3OCC2=O)c1
InChIInChI=1S/C18H18ClNO3/c1-2-22-16-5-3-4-13(8-16)10-20-11-14-9-15(19)6-7-17(14)23-12-18(20)21/h3-9H,2,10-12H2,1H3
InChIKeyFUKAACBVVAHKJW-UHFFFAOYSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one (CID 53152552) is 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one is CCOc1cccc(CN2Cc3cc(Cl)ccc3OCC2=O)c1.
What is the InChIKey of 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The InChIKey is FUKAACBVVAHKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-2-22-16-5-3-4-13(8-16)10-20-11-14-9-15(19)6-7-17(14)23-12-18(20)21/h3-9H,2,10-12H2,1H3.
What are the key properties of 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one has a molecular weight of 331.80 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).