1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine

C17H21N3O — CID 81253777

IUPAC1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cnc(C)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C17H21N3O/c1-13-9-16(15(10-18-2)11-19-13)20-7-8-21-17-6-4-3-5-14(17)12-20/h3-6,9,11,18H,7-8,10,12H2,1-2H3
InChIKeyRPGZXILEGWQJMM-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.51
Rot. Bonds3

About 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine

1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine (PubChem CID 81253777) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine
PubChem CID81253777
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cnc(C)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C17H21N3O/c1-13-9-16(15(10-18-2)11-19-13)20-7-8-21-17-6-4-3-5-14(17)12-20/h3-6,9,11,18H,7-8,10,12H2,1-2H3
InChIKeyRPGZXILEGWQJMM-UHFFFAOYSA-N
XLogP2.51
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine (CID 81253777) is 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine is CNCc1cnc(C)cc1N1CCOc2ccccc2C1.
What is the InChIKey of 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine?
The InChIKey is RPGZXILEGWQJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13-9-16(15(10-18-2)11-19-13)20-7-8-21-17-6-4-3-5-14(17)12-20/h3-6,9,11,18H,7-8,10,12H2,1-2H3.
What are the key properties of 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine?
1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine has a molecular weight of 283.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 81253777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).