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

C18H17N3O2 — CID 121278152

IUPAC(2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(cnn4C)c3)c2O1
InChIInChI=1S/C18H17N3O2/c1-11-8-17(22)20-15-5-3-4-14(18(15)23-11)12-6-7-16-13(9-12)10-19-21(16)2/h3-7,9-11H,8H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyGATIFVHNUCGIEW-LLVKDONJSA-N
MW307.35 g/mol
LogP3.35
Rot. Bonds1

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

(2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278152) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278152
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(cnn4C)c3)c2O1
InChIInChI=1S/C18H17N3O2/c1-11-8-17(22)20-15-5-3-4-14(18(15)23-11)12-6-7-16-13(9-12)10-19-21(16)2/h3-7,9-11H,8H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyGATIFVHNUCGIEW-LLVKDONJSA-N
XLogP3.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278152) is (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(cnn4C)c3)c2O1.
What is the InChIKey of (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is GATIFVHNUCGIEW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-8-17(22)20-15-5-3-4-14(18(15)23-11)12-6-7-16-13(9-12)10-19-21(16)2/h3-7,9-11H,8H2,1-2H3,(H,20,22)/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 307.35 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-9-(1-methylindazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).