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

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

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Related Compounds

1'-(1h-Indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3h)-one
CID 45100495
6,7-Dimethyl-1'-[(7-Methyl-1h-Indazol-5-Yl)carbonyl]spiro[chromene-2,4'-Piperidin]-4(3h)-One
CID 46884569
1'-(1H-indazole-7-carbonyl)-6,7-dimethylspiro[chroman-2,4'-piperidin]-4-one
CID 24957986
N-{[cis-4-(2-Phenoxyethyl)cyclohexyl]methyl}-1H-indazole-5-carboxamide
CID 44442113
6,7-dimethyl-1''-(3-methyl-1H-indazole-6-carbonyl)spiro[chroman-2,4''-piperidin]-4-one
CID 46884571
1'-(7-ethyl-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884620
1''-(1H-indazole-7-carbonyl)-7-methylspiro[chroman-2,4''-piperidin]-4-one
CID 46885251
1''-(1H-indazole-7-carbonyl)-6-methoxyspiro[chroman-2,4''-piperidin]-4-one
CID 46885252
1''-(1H-indazole-7-carbonyl)-6,8-dimethylspiro[chroman-2,4''-piperidin]-4-one
CID 46885303
2,2,2-trifluoro-1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604531
1-(4-{[7-(1-methyl-1H-indazol-6-yl)-2,3-dihydro-1,4-benzoxazepin-4 (5H)-yl]carbonyl}phenyl)ethanone
CID 59604658
1-(4-{[7-(1H-indazol-6-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-phenyl)ethanone
CID 59605039

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).