1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

C21H28N2O3 — CID 45166452

IUPAC1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCN(C)CC(C)(O)c1ccc2c(c1)CN(C/C=C/c1ccco1)CCO2
InChIInChI=1S/C21H28N2O3/c1-21(24,16-22(2)3)18-8-9-20-17(14-18)15-23(11-13-26-20)10-4-6-19-7-5-12-25-19/h4-9,12,14,24H,10-11,13,15-16H2,1-3H3/b6-4+
InChIKeyBXLIGXQSYOIWBU-GQCTYLIASA-N
MW356.47 g/mol
LogP2.96
Rot. Bonds6

About 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (PubChem CID 45166452) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
PubChem CID45166452
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCN(C)CC(C)(O)c1ccc2c(c1)CN(C/C=C/c1ccco1)CCO2
InChIInChI=1S/C21H28N2O3/c1-21(24,16-22(2)3)18-8-9-20-17(14-18)15-23(11-13-26-20)10-4-6-19-7-5-12-25-19/h4-9,12,14,24H,10-11,13,15-16H2,1-3H3/b6-4+
InChIKeyBXLIGXQSYOIWBU-GQCTYLIASA-N
XLogP2.96
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (CID 45166452) is 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is CN(C)CC(C)(O)c1ccc2c(c1)CN(C/C=C/c1ccco1)CCO2.
What is the InChIKey of 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The InChIKey is BXLIGXQSYOIWBU-GQCTYLIASA-N. The full InChI is InChI=1S/C21H28N2O3/c1-21(24,16-22(2)3)18-8-9-20-17(14-18)15-23(11-13-26-20)10-4-6-19-7-5-12-25-19/h4-9,12,14,24H,10-11,13,15-16H2,1-3H3/b6-4+.
What are the key properties of 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol has a molecular weight of 356.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is sourced from PubChem (CID 45166452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).