4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C25H21ClN2O3 — CID 42484487

IUPAC4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc(-c3ccccc3Cl)o1)C2
InChIInChI=1S/C25H21ClN2O3/c26-22-6-2-1-5-21(22)24-8-7-20(31-24)16-28-10-11-30-25-19(15-28)12-18(13-23(25)29)17-4-3-9-27-14-17/h1-9,12-14,29H,10-11,15-16H2
InChIKeyJWDHMTJRGNHPBN-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.76
Rot. Bonds4

About 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42484487) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42484487
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc(-c3ccccc3Cl)o1)C2
InChIInChI=1S/C25H21ClN2O3/c26-22-6-2-1-5-21(22)24-8-7-20(31-24)16-28-10-11-30-25-19(15-28)12-18(13-23(25)29)17-4-3-9-27-14-17/h1-9,12-14,29H,10-11,15-16H2
InChIKeyJWDHMTJRGNHPBN-UHFFFAOYSA-N
XLogP5.76
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Related Compounds

4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480492
4-[(3R)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 25465070
4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 25465068
4-(1,3-benzoxazol-2-yl)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56722933
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
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
6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909986
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
(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
7-(3-chlorophenyl)-4-(2-morpholin-4-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740353

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42484487) is 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc(-c3ccccc3Cl)o1)C2.
What is the InChIKey of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is JWDHMTJRGNHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-22-6-2-1-5-21(22)24-8-7-20(31-24)16-28-10-11-30-25-19(15-28)12-18(13-23(25)29)17-4-3-9-27-14-17/h1-9,12-14,29H,10-11,15-16H2.
What are the key properties of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 432.91 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42484487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).