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(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C19H19N3O2 — CID 121277991

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2c1cnn2C
InChIInChI=1S/C19H19N3O2/c1-11-9-18(23)21-16-6-4-5-14(19(16)24-11)13-7-8-17-15(12(13)2)10-20-22(17)3/h4-8,10-11H,9H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyCFSHKKSGWBTAMA-LLVKDONJSA-N
MW321.38 g/mol
LogP3.66
Rot. Bonds1

About (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121277991) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121277991
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2c1cnn2C
InChIInChI=1S/C19H19N3O2/c1-11-9-18(23)21-16-6-4-5-14(19(16)24-11)13-7-8-17-15(12(13)2)10-20-22(17)3/h4-8,10-11H,9H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyCFSHKKSGWBTAMA-LLVKDONJSA-N
XLogP3.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121277991) is (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2c1cnn2C.
What is the InChIKey of (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is CFSHKKSGWBTAMA-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-11-9-18(23)21-16-6-4-5-14(19(16)24-11)13-7-8-17-15(12(13)2)10-20-22(17)3/h4-8,10-11H,9H2,1-3H3,(H,21,23)/t11-/m1/s1.
What are the key properties of (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 321.38 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121277991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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