(4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C24H20FN3O2 — CID 59604490

IUPAC(4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1CCOc2ccc(-c3ccc4cn[nH]c4c3)cc2C1
InChIInChI=1S/C24H20FN3O2/c1-15-10-20(25)5-6-21(15)24(29)28-8-9-30-23-7-4-16(11-19(23)14-28)17-2-3-18-13-26-27-22(18)12-17/h2-7,10-13H,8-9,14H2,1H3,(H,26,27)
InChIKeyHDMPUQPEBUFSRF-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.71
Rot. Bonds2

About (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604490) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604490
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name(4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1CCOc2ccc(-c3ccc4cn[nH]c4c3)cc2C1
InChIInChI=1S/C24H20FN3O2/c1-15-10-20(25)5-6-21(15)24(29)28-8-9-30-23-7-4-16(11-19(23)14-28)17-2-3-18-13-26-27-22(18)12-17/h2-7,10-13H,8-9,14H2,1H3,(H,26,27)
InChIKeyHDMPUQPEBUFSRF-UHFFFAOYSA-N
XLogP4.71
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604490) is (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1cc(F)ccc1C(=O)N1CCOc2ccc(-c3ccc4cn[nH]c4c3)cc2C1.
What is the InChIKey of (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is HDMPUQPEBUFSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2/c1-15-10-20(25)5-6-21(15)24(29)28-8-9-30-23-7-4-16(11-19(23)14-28)17-2-3-18-13-26-27-22(18)12-17/h2-7,10-13H,8-9,14H2,1H3,(H,26,27).
What are the key properties of (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 401.44 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).