4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one

C23H22N2O4 — CID 164620409

IUPAC4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)cc(OC)c1
InChIInChI=1S/C23H22N2O4/c1-27-19-11-16(12-20(14-19)28-2)15-25-9-10-29-22-13-18(3-4-21(22)23(25)26)17-5-7-24-8-6-17/h3-8,11-14H,9-10,15H2,1-2H3
InChIKeyFMHJDZRESGBFHR-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.80
Rot. Bonds5

About 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 164620409) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID164620409
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)cc(OC)c1
InChIInChI=1S/C23H22N2O4/c1-27-19-11-16(12-20(14-19)28-2)15-25-9-10-29-22-13-18(3-4-21(22)23(25)26)17-5-7-24-8-6-17/h3-8,11-14H,9-10,15H2,1-2H3
InChIKeyFMHJDZRESGBFHR-UHFFFAOYSA-N
XLogP3.80
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 164620409) is 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)cc(OC)c1.
What is the InChIKey of 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FMHJDZRESGBFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-27-19-11-16(12-20(14-19)28-2)15-25-9-10-29-22-13-18(3-4-21(22)23(25)26)17-5-7-24-8-6-17/h3-8,11-14H,9-10,15H2,1-2H3.
What are the key properties of 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 390.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxyphenyl)methyl]-8-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 164620409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).