2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

C17H24BrNO3 — CID 123248882

IUPAC2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCCCCC(C)(C)OC(=O)N1CCCOc2c(Br)cccc21
InChIInChI=1S/C17H24BrNO3/c1-4-5-10-17(2,3)22-16(20)19-11-7-12-21-15-13(18)8-6-9-14(15)19/h6,8-9H,4-5,7,10-12H2,1-3H3
InChIKeyGMNILTDXURNBSU-UHFFFAOYSA-N
MW370.29 g/mol
LogP5.14
Rot. Bonds4

About 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (PubChem CID 123248882) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Name2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
PubChem CID123248882
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Name2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCCCCC(C)(C)OC(=O)N1CCCOc2c(Br)cccc21
InChIInChI=1S/C17H24BrNO3/c1-4-5-10-17(2,3)22-16(20)19-11-7-12-21-15-13(18)8-6-9-14(15)19/h6,8-9H,4-5,7,10-12H2,1-3H3
InChIKeyGMNILTDXURNBSU-UHFFFAOYSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (CID 123248882) is 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is CCCCC(C)(C)OC(=O)N1CCCOc2c(Br)cccc21.
What is the InChIKey of 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is GMNILTDXURNBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-4-5-10-17(2,3)22-16(20)19-11-7-12-21-15-13(18)8-6-9-14(15)19/h6,8-9H,4-5,7,10-12H2,1-3H3.
What are the key properties of 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 123248882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).