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

C21H17N3O3 — CID 56722933

IUPAC4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccnc2)cc2c1OCCN(c1nc3ccccc3o1)C2
InChIInChI=1S/C21H17N3O3/c25-18-11-15(14-4-3-7-22-12-14)10-16-13-24(8-9-26-20(16)18)21-23-17-5-1-2-6-19(17)27-21/h1-7,10-12,25H,8-9,13H2
InChIKeyNSFAEOGRIIWAJR-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.99
Rot. Bonds2

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

4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56722933) has the molecular formula C21H17N3O3 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56722933
Molecular FormulaC21H17N3O3
Molecular Weight359.38 g/mol
Exact Mass359.13
IUPAC Name4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccnc2)cc2c1OCCN(c1nc3ccccc3o1)C2
InChIInChI=1S/C21H17N3O3/c25-18-11-15(14-4-3-7-22-12-14)10-16-13-24(8-9-26-20(16)18)21-23-17-5-1-2-6-19(17)27-21/h1-7,10-12,25H,8-9,13H2
InChIKeyNSFAEOGRIIWAJR-UHFFFAOYSA-N
XLogP3.99
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

4-isoquinolin-1-yl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56742765
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
4-(4-ethyl-5-methylpyrimidin-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56707995
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42484487
(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
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 25465068
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
CID 56714661
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
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride
CID 171687133

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56722933) is 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2cccnc2)cc2c1OCCN(c1nc3ccccc3o1)C2.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is NSFAEOGRIIWAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-18-11-15(14-4-3-7-22-12-14)10-16-13-24(8-9-26-20(16)18)21-23-17-5-1-2-6-19(17)27-21/h1-7,10-12,25H,8-9,13H2.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 359.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56722933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).