4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C14H12BrNO2S — CID 113422903

IUPAC4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1Cc1sccc1Br
InChIInChI=1S/C14H12BrNO2S/c15-11-5-8-19-13(11)9-16-6-7-18-12-4-2-1-3-10(12)14(16)17/h1-5,8H,6-7,9H2
InChIKeyIUIDQTDIKHYBQH-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.55
Rot. Bonds2

About 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 113422903) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID113422903
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1Cc1sccc1Br
InChIInChI=1S/C14H12BrNO2S/c15-11-5-8-19-13(11)9-16-6-7-18-12-4-2-1-3-10(12)14(16)17/h1-5,8H,6-7,9H2
InChIKeyIUIDQTDIKHYBQH-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525333
4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 103350208
4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525329
1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione
CID 113463135
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526015
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525289
4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526948

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 113422903) is 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccccc2OCCN1Cc1sccc1Br.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is IUIDQTDIKHYBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-11-5-8-19-13(11)9-16-6-7-18-12-4-2-1-3-10(12)14(16)17/h1-5,8H,6-7,9H2.
What are the key properties of 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 338.23 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 113422903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).