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

C16H13ClINO2 — CID 103827372

IUPAC(5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
SMILESO=C(c1cc(Cl)ccc1I)N1CCCOc2ccccc21
InChIInChI=1S/C16H13ClINO2/c17-11-6-7-13(18)12(10-11)16(20)19-8-3-9-21-15-5-2-1-4-14(15)19/h1-2,4-7,10H,3,8-9H2
InChIKeyNLMRZFGVOHSJNM-UHFFFAOYSA-N
MW413.64 g/mol
LogP4.37
Rot. Bonds1

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

(5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone (PubChem CID 103827372) has the molecular formula C16H13ClINO2 and a molecular weight of 413.64 g/mol. Its IUPAC name is (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
PubChem CID103827372
Molecular FormulaC16H13ClINO2
Molecular Weight413.64 g/mol
Exact Mass412.97
IUPAC Name(5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
SMILESO=C(c1cc(Cl)ccc1I)N1CCCOc2ccccc21
InChIInChI=1S/C16H13ClINO2/c17-11-6-7-13(18)12(10-11)16(20)19-8-3-9-21-15-5-2-1-4-14(15)19/h1-2,4-7,10H,3,8-9H2
InChIKeyNLMRZFGVOHSJNM-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103827370
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
CID 112703214
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103993170
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 115750774
(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-fluorophenyl)methanone
CID 110639427
(5-chloro-2-iodophenyl)-morpholin-4-ylmethanone
CID 39710545
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
2,3-dihydro-1,4-benzoxazin-4-yl(naphthalen-1-yl)methanone
CID 46299935
[2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 46195276

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The IUPAC name of (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone (CID 103827372) is (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone.
What is the SMILES notation for (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The canonical SMILES for (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone is O=C(c1cc(Cl)ccc1I)N1CCCOc2ccccc21.
What is the InChIKey of (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The InChIKey is NLMRZFGVOHSJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO2/c17-11-6-7-13(18)12(10-11)16(20)19-8-3-9-21-15-5-2-1-4-14(15)19/h1-2,4-7,10H,3,8-9H2.
What are the key properties of (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
(5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone has a molecular weight of 413.64 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone is sourced from PubChem (CID 103827372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).