5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine

C22H23BrN2O2 — CID 90037320

IUPAC5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine
SMILESCOc1ccc2cc(Br)ccc2c1CN1CC(N)COc2c(C)cccc21
InChIInChI=1S/C22H23BrN2O2/c1-14-4-3-5-20-22(14)27-13-17(24)11-25(20)12-19-18-8-7-16(23)10-15(18)6-9-21(19)26-2/h3-10,17H,11-13,24H2,1-2H3
InChIKeyOSCXDRNYEBLBCS-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.65
Rot. Bonds3

About 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine

5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine (PubChem CID 90037320) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine.

Molecular Properties

Compound Name5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine
PubChem CID90037320
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine
SMILESCOc1ccc2cc(Br)ccc2c1CN1CC(N)COc2c(C)cccc21
InChIInChI=1S/C22H23BrN2O2/c1-14-4-3-5-20-22(14)27-13-17(24)11-25(20)12-19-18-8-7-16(23)10-15(18)6-9-21(19)26-2/h3-10,17H,11-13,24H2,1-2H3
InChIKeyOSCXDRNYEBLBCS-UHFFFAOYSA-N
XLogP4.65
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine?
The IUPAC name of 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine (CID 90037320) is 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine.
What is the SMILES notation for 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine?
The canonical SMILES for 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine is COc1ccc2cc(Br)ccc2c1CN1CC(N)COc2c(C)cccc21.
What is the InChIKey of 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine?
The InChIKey is OSCXDRNYEBLBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-14-4-3-5-20-22(14)27-13-17(24)11-25(20)12-19-18-8-7-16(23)10-15(18)6-9-21(19)26-2/h3-10,17H,11-13,24H2,1-2H3.
What are the key properties of 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine?
5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine has a molecular weight of 427.34 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine is sourced from PubChem (CID 90037320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).