8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C22H21N3O3 — CID 164621877

IUPAC8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3cc(-c4ccc(N)nc4)ccc3C2=O)c1
InChIInChI=1S/C22H21N3O3/c1-27-18-4-2-3-15(11-18)14-25-9-10-28-20-12-16(5-7-19(20)22(25)26)17-6-8-21(23)24-13-17/h2-8,11-13H,9-10,14H2,1H3,(H2,23,24)
InChIKeyMBDMJVWGSQCIOB-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.37
Rot. Bonds4

About 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 164621877) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID164621877
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3cc(-c4ccc(N)nc4)ccc3C2=O)c1
InChIInChI=1S/C22H21N3O3/c1-27-18-4-2-3-15(11-18)14-25-9-10-28-20-12-16(5-7-19(20)22(25)26)17-6-8-21(23)24-13-17/h2-8,11-13H,9-10,14H2,1H3,(H2,23,24)
InChIKeyMBDMJVWGSQCIOB-UHFFFAOYSA-N
XLogP3.37
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 164621877) is 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cccc(CN2CCOc3cc(-c4ccc(N)nc4)ccc3C2=O)c1.
What is the InChIKey of 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is MBDMJVWGSQCIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-18-4-2-3-15(11-18)14-25-9-10-28-20-12-16(5-7-19(20)22(25)26)17-6-8-21(23)24-13-17/h2-8,11-13H,9-10,14H2,1H3,(H2,23,24).
What are the key properties of 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 375.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-amino-3-pyridinyl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 164621877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).