7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one

C14H12ClNO3 — CID 53152570

IUPAC7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc(Cl)cc2CN1Cc1ccco1
InChIInChI=1S/C14H12ClNO3/c15-11-3-4-13-10(6-11)7-16(14(17)9-19-13)8-12-2-1-5-18-12/h1-6H,7-9H2
InChIKeyWCGOXLWSYUCVTK-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.85
Rot. Bonds2

About 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one

7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 53152570) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
PubChem CID53152570
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc(Cl)cc2CN1Cc1ccco1
InChIInChI=1S/C14H12ClNO3/c15-11-3-4-13-10(6-11)7-16(14(17)9-19-13)8-12-2-1-5-18-12/h1-6H,7-9H2
InChIKeyWCGOXLWSYUCVTK-UHFFFAOYSA-N
XLogP2.85
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one (CID 53152570) is 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one is O=C1COc2ccc(Cl)cc2CN1Cc1ccco1.
What is the InChIKey of 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is WCGOXLWSYUCVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-11-3-4-13-10(6-11)7-16(14(17)9-19-13)8-12-2-1-5-18-12/h1-6H,7-9H2.
What are the key properties of 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one?
7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 277.71 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).