4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H22N4O2 — CID 56707995

IUPAC4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCc1nc(N2CCOc3c(O)cc(-c4cccnc4)cc3C2)ncc1C
InChIInChI=1S/C21H22N4O2/c1-3-18-14(2)11-23-21(24-18)25-7-8-27-20-17(13-25)9-16(10-19(20)26)15-5-4-6-22-12-15/h4-6,9-12,26H,3,7-8,13H2,1-2H3
InChIKeyGOJKAMBNMUJFAM-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.51
Rot. Bonds3

About 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56707995) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56707995
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCc1nc(N2CCOc3c(O)cc(-c4cccnc4)cc3C2)ncc1C
InChIInChI=1S/C21H22N4O2/c1-3-18-14(2)11-23-21(24-18)25-7-8-27-20-17(13-25)9-16(10-19(20)26)15-5-4-6-22-12-15/h4-6,9-12,26H,3,7-8,13H2,1-2H3
InChIKeyGOJKAMBNMUJFAM-UHFFFAOYSA-N
XLogP3.51
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Related Compounds

4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56742765
7-pyridin-3-yl-4-quinolin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56742329
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56722933
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480492
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride
CID 154887172
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
CID 56714661
4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 25465068
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56720006

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56707995) is 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is CCc1nc(N2CCOc3c(O)cc(-c4cccnc4)cc3C2)ncc1C.
What is the InChIKey of 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is GOJKAMBNMUJFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-18-14(2)11-23-21(24-18)25-7-8-27-20-17(13-25)9-16(10-19(20)26)15-5-4-6-22-12-15/h4-6,9-12,26H,3,7-8,13H2,1-2H3.
What are the key properties of 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 362.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56707995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).