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

C26H23N3O3 — CID 59604658

IUPAC1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cnn(C)c5c4)cc3C2)cc1
InChIInChI=1S/C26H23N3O3/c1-17(30)18-3-5-19(6-4-18)26(31)29-11-12-32-25-10-9-20(13-23(25)16-29)21-7-8-22-15-27-28(2)24(22)14-21/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyFKUCTYLDHJRWKU-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.48
Rot. Bonds3

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

1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (PubChem CID 59604658) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
PubChem CID59604658
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cnn(C)c5c4)cc3C2)cc1
InChIInChI=1S/C26H23N3O3/c1-17(30)18-3-5-19(6-4-18)26(31)29-11-12-32-25-10-9-20(13-23(25)16-29)21-7-8-22-15-27-28(2)24(22)14-21/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyFKUCTYLDHJRWKU-UHFFFAOYSA-N
XLogP4.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (CID 59604658) is 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cnn(C)c5c4)cc3C2)cc1.
What is the InChIKey of 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The InChIKey is FKUCTYLDHJRWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-17(30)18-3-5-19(6-4-18)26(31)29-11-12-32-25-10-9-20(13-23(25)16-29)21-7-8-22-15-27-28(2)24(22)14-21/h3-10,13-15H,11-12,16H2,1-2H3.
What are the key properties of 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone has a molecular weight of 425.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(1-methylindazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is sourced from PubChem (CID 59604658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).