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

C16H13BrClNO2 — CID 103993170

IUPAC(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
SMILESO=C(c1cccc(Br)c1Cl)N1CCCOc2ccccc21
InChIInChI=1S/C16H13BrClNO2/c17-12-6-3-5-11(15(12)18)16(20)19-9-4-10-21-14-8-2-1-7-13(14)19/h1-3,5-8H,4,9-10H2
InChIKeyGKQJJSYDHPKJOI-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.53
Rot. Bonds1

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

(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone (PubChem CID 103993170) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
PubChem CID103993170
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
SMILESO=C(c1cccc(Br)c1Cl)N1CCCOc2ccccc21
InChIInChI=1S/C16H13BrClNO2/c17-12-6-3-5-11(15(12)18)16(20)19-9-4-10-21-14-8-2-1-7-13(14)19/h1-3,5-8H,4,9-10H2
InChIKeyGKQJJSYDHPKJOI-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone (CID 103993170) is (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone is O=C(c1cccc(Br)c1Cl)N1CCCOc2ccccc21.
What is the InChIKey of (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The InChIKey is GKQJJSYDHPKJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c17-12-6-3-5-11(15(12)18)16(20)19-9-4-10-21-14-8-2-1-7-13(14)19/h1-3,5-8H,4,9-10H2.
What are the key properties of (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone has a molecular weight of 366.64 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone is sourced from PubChem (CID 103993170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).