3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one

C22H20N2O4 — CID 72898974

IUPAC3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
SMILESO=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCOc2ccc(CO)cc2C1
InChIInChI=1S/C22H20N2O4/c25-14-15-6-9-20-17(12-15)13-24(10-11-28-20)22(27)18-7-8-19(23-21(18)26)16-4-2-1-3-5-16/h1-9,12,25H,10-11,13-14H2,(H,23,26)
InChIKeyRVPFJJYALQHQSA-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.57
Rot. Bonds3

About 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one

3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one (PubChem CID 72898974) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
PubChem CID72898974
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
SMILESO=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCOc2ccc(CO)cc2C1
InChIInChI=1S/C22H20N2O4/c25-14-15-6-9-20-17(12-15)13-24(10-11-28-20)22(27)18-7-8-19(23-21(18)26)16-4-2-1-3-5-16/h1-9,12,25H,10-11,13-14H2,(H,23,26)
InChIKeyRVPFJJYALQHQSA-UHFFFAOYSA-N
XLogP2.57
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one?
The IUPAC name of 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one (CID 72898974) is 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one?
The canonical SMILES for 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one is O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCOc2ccc(CO)cc2C1.
What is the InChIKey of 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one?
The InChIKey is RVPFJJYALQHQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-14-15-6-9-20-17(12-15)13-24(10-11-28-20)22(27)18-7-8-19(23-21(18)26)16-4-2-1-3-5-16/h1-9,12,25H,10-11,13-14H2,(H,23,26).
What are the key properties of 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one?
3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one has a molecular weight of 376.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one is sourced from PubChem (CID 72898974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).