[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C26H22N2O3 — CID 59604319

IUPAC[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1ccc(CO)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1
InChIInChI=1S/C26H22N2O3/c29-17-18-5-7-19(8-6-18)26(30)28-11-12-31-25-10-9-20(13-23(25)16-28)22-14-21-3-1-2-4-24(21)27-15-22/h1-10,13-15,29H,11-12,16-17H2
InChIKeyJRSKODKNGCTZES-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.43
Rot. Bonds3

About [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 59604319) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID59604319
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1ccc(CO)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1
InChIInChI=1S/C26H22N2O3/c29-17-18-5-7-19(8-6-18)26(30)28-11-12-31-25-10-9-20(13-23(25)16-28)22-14-21-3-1-2-4-24(21)27-15-22/h1-10,13-15,29H,11-12,16-17H2
InChIKeyJRSKODKNGCTZES-UHFFFAOYSA-N
XLogP4.43
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 90979077
N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide
CID 90993994
(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604537
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(2-hydroxyethyl)phenyl]methanone
CID 59604873
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
CID 68773108
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone
CID 59604877
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone
CID 59604991
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 59604319) is [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is O=C(c1ccc(CO)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is JRSKODKNGCTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-17-18-5-7-19(8-6-18)26(30)28-11-12-31-25-10-9-20(13-23(25)16-28)22-14-21-3-1-2-4-24(21)27-15-22/h1-10,13-15,29H,11-12,16-17H2.
What are the key properties of [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 410.47 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 59604319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).