3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone

C14H12INO2S — CID 112703214

IUPAC3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
SMILESO=C(c1csc(I)c1)N1CCCOc2ccccc21
InChIInChI=1S/C14H12INO2S/c15-13-8-10(9-19-13)14(17)16-6-3-7-18-12-5-2-1-4-11(12)16/h1-2,4-5,8-9H,3,6-7H2
InChIKeySXHBMLAULRRMRF-UHFFFAOYSA-N
MW385.23 g/mol
LogP3.78
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone

3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone (PubChem CID 112703214) has the molecular formula C14H12INO2S and a molecular weight of 385.23 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
PubChem CID112703214
Molecular FormulaC14H12INO2S
Molecular Weight385.23 g/mol
Exact Mass384.96
IUPAC Name3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
SMILESO=C(c1csc(I)c1)N1CCCOc2ccccc21
InChIInChI=1S/C14H12INO2S/c15-13-8-10(9-19-13)14(17)16-6-3-7-18-12-5-2-1-4-11(12)16/h1-2,4-5,8-9H,3,6-7H2
InChIKeySXHBMLAULRRMRF-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103827372
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
(5-amino-3,4-dihydro-2H-quinolin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 82706052
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(5-iodothiophen-3-yl)methanone
CID 78949525
(2-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103827370
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 115750774
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103993170
methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
CID 18378569
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 10620180

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone (CID 112703214) is 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone is O=C(c1csc(I)c1)N1CCCOc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone?
The InChIKey is SXHBMLAULRRMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO2S/c15-13-8-10(9-19-13)14(17)16-6-3-7-18-12-5-2-1-4-11(12)16/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone?
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone has a molecular weight of 385.23 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone is sourced from PubChem (CID 112703214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).