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

C24H21N3O3 — CID 164612314

IUPAC8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIInChI=1S/C24H21N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-23-13-18(5-7-21(23)24(27)28)17-6-8-22-19(12-17)14-25-26-22/h2-8,11-14H,9-10,15H2,1H3,(H,25,26)
InChIKeyMGAIFRRBCBCQFO-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.27
Rot. Bonds4

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

8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 164612314) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID164612314
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIInChI=1S/C24H21N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-23-13-18(5-7-21(23)24(27)28)17-6-8-22-19(12-17)14-25-26-22/h2-8,11-14H,9-10,15H2,1H3,(H,25,26)
InChIKeyMGAIFRRBCBCQFO-UHFFFAOYSA-N
XLogP4.27
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.27
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]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 164612314) is 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cccc(CN2CCOc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1.
What is the InChIKey of 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is MGAIFRRBCBCQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-23-13-18(5-7-21(23)24(27)28)17-6-8-22-19(12-17)14-25-26-22/h2-8,11-14H,9-10,15H2,1H3,(H,25,26).
What are the key properties of 8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 399.45 g/mol, XLogP of 4.27, 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]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 164612314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).