(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione

C20H22N2O4 — CID 95201585

IUPAC(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
SMILESCC(=O)[C@H](C)CC(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C20H22N2O4/c1-13(14(2)23)8-19(25)22-6-7-26-20-17(12-22)9-16(10-18(20)24)15-4-3-5-21-11-15/h3-5,9-11,13,24H,6-8,12H2,1-2H3/t13-/m1/s1
InChIKeyOVGRRDVXYNFSGE-CYBMUJFWSA-N
MW354.41 g/mol
LogP2.79
Rot. Bonds4

About (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione

(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione (PubChem CID 95201585) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione.

Molecular Properties

Compound Name(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
PubChem CID95201585
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
SMILESCC(=O)[C@H](C)CC(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
InChIInChI=1S/C20H22N2O4/c1-13(14(2)23)8-19(25)22-6-7-26-20-17(12-22)9-16(10-18(20)24)15-4-3-5-21-11-15/h3-5,9-11,13,24H,6-8,12H2,1-2H3/t13-/m1/s1
InChIKeyOVGRRDVXYNFSGE-CYBMUJFWSA-N
XLogP2.79
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
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
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
CID 56715908
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
[3-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]urea
CID 56702317
(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one
CID 95210293
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
CID 56714661
1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-3-yloxyethanone
CID 56700758
(2S)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(1H-imidazol-5-yl)propan-1-one;dihydrochloride
CID 154884734
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride
CID 171687133
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione?
The IUPAC name of (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione (CID 95201585) is (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione.
What is the SMILES notation for (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione?
The canonical SMILES for (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione is CC(=O)[C@H](C)CC(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.
What is the InChIKey of (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione?
The InChIKey is OVGRRDVXYNFSGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(14(2)23)8-19(25)22-6-7-26-20-17(12-22)9-16(10-18(20)24)15-4-3-5-21-11-15/h3-5,9-11,13,24H,6-8,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione?
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione has a molecular weight of 354.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione is sourced from PubChem (CID 95201585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).