1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone

C25H21N3O3 — CID 59605039

IUPAC1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cn[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C25H21N3O3/c1-16(29)17-2-4-18(5-3-17)25(30)28-10-11-31-24-9-8-19(12-22(24)15-28)20-6-7-21-14-26-27-23(21)13-20/h2-9,12-14H,10-11,15H2,1H3,(H,26,27)
InChIKeyHUXSRXJQKCUORH-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.47
Rot. Bonds3

About 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone

1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (PubChem CID 59605039) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
PubChem CID59605039
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cn[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C25H21N3O3/c1-16(29)17-2-4-18(5-3-17)25(30)28-10-11-31-24-9-8-19(12-22(24)15-28)20-6-7-21-14-26-27-23(21)13-20/h2-9,12-14H,10-11,15H2,1H3,(H,26,27)
InChIKeyHUXSRXJQKCUORH-UHFFFAOYSA-N
XLogP4.47
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (CID 59605039) is 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cn[nH]c5c4)cc3C2)cc1.
What is the InChIKey of 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The InChIKey is HUXSRXJQKCUORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-16(29)17-2-4-18(5-3-17)25(30)28-10-11-31-24-9-8-19(12-22(24)15-28)20-6-7-21-14-26-27-23(21)13-20/h2-9,12-14H,10-11,15H2,1H3,(H,26,27).
What are the key properties of 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone has a molecular weight of 411.46 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is sourced from PubChem (CID 59605039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).