8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one

C26H25N3O3 — CID 164615740

IUPAC8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CC(C)(C)Oc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIInChI=1S/C26H25N3O3/c1-26(2)16-29(15-17-5-4-6-21(11-17)31-3)25(30)22-9-7-19(13-24(22)32-26)18-8-10-23-20(12-18)14-27-28-23/h4-14H,15-16H2,1-3H3,(H,27,28)
InChIKeyIIVFQRPDFQWYIO-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.05
Rot. Bonds4

About 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one

8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one (PubChem CID 164615740) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one
PubChem CID164615740
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CC(C)(C)Oc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIInChI=1S/C26H25N3O3/c1-26(2)16-29(15-17-5-4-6-21(11-17)31-3)25(30)22-9-7-19(13-24(22)32-26)18-8-10-23-20(12-18)14-27-28-23/h4-14H,15-16H2,1-3H3,(H,27,28)
InChIKeyIIVFQRPDFQWYIO-UHFFFAOYSA-N
XLogP5.05
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one?
The IUPAC name of 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one (CID 164615740) is 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one is COc1cccc(CN2CC(C)(C)Oc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1.
What is the InChIKey of 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one?
The InChIKey is IIVFQRPDFQWYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-26(2)16-29(15-17-5-4-6-21(11-17)31-3)25(30)22-9-7-19(13-24(22)32-26)18-8-10-23-20(12-18)14-27-28-23/h4-14H,15-16H2,1-3H3,(H,27,28).
What are the key properties of 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one?
8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one has a molecular weight of 427.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 164615740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).