3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one

C20H19NO3 — CID 126464747

IUPAC3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
SMILESCC1CN(Cc2coc3ccccc3c2=O)Cc2ccccc2O1
InChIInChI=1S/C20H19NO3/c1-14-10-21(11-15-6-2-4-8-18(15)24-14)12-16-13-23-19-9-5-3-7-17(19)20(16)22/h2-9,13-14H,10-12H2,1H3
InChIKeyRATMBNLEKHCISB-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.58
Rot. Bonds2

About 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one

3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one (PubChem CID 126464747) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
PubChem CID126464747
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
SMILESCC1CN(Cc2coc3ccccc3c2=O)Cc2ccccc2O1
InChIInChI=1S/C20H19NO3/c1-14-10-21(11-15-6-2-4-8-18(15)24-14)12-16-13-23-19-9-5-3-7-17(19)20(16)22/h2-9,13-14H,10-12H2,1H3
InChIKeyRATMBNLEKHCISB-UHFFFAOYSA-N
XLogP3.58
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one?
The IUPAC name of 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one (CID 126464747) is 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one?
The canonical SMILES for 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one is CC1CN(Cc2coc3ccccc3c2=O)Cc2ccccc2O1.
What is the InChIKey of 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one?
The InChIKey is RATMBNLEKHCISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14-10-21(11-15-6-2-4-8-18(15)24-14)12-16-13-23-19-9-5-3-7-17(19)20(16)22/h2-9,13-14H,10-12H2,1H3.
What are the key properties of 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one?
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one has a molecular weight of 321.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one is sourced from PubChem (CID 126464747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).