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

C21H21N3O2 — CID 121278094

IUPAC(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2O1
InChIInChI=1S/C21H21N3O2/c1-12-10-19(25)22-17-5-3-4-15(21(17)26-12)14-8-9-18-16(11-14)20(13-6-7-13)23-24(18)2/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,22,25)/t12-/m1/s1
InChIKeyIEXSQTWLXCGUMM-GFCCVEGCSA-N
MW347.42 g/mol
LogP4.23
Rot. Bonds2

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

(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278094) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278094
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2O1
InChIInChI=1S/C21H21N3O2/c1-12-10-19(25)22-17-5-3-4-15(21(17)26-12)14-8-9-18-16(11-14)20(13-6-7-13)23-24(18)2/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,22,25)/t12-/m1/s1
InChIKeyIEXSQTWLXCGUMM-GFCCVEGCSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10183940, Example 23
CID 121339506
US10183940, Example 22
CID 121339503
US10206931, Example 200
CID 121271808
(2R)-9-(1,3-dimethylindol-2-
CID 121277958
(2R)-9-(1,4-dimethylindazol-5-
CID 121277991
US10206931, Example 150
CID 121277998
(2R)-2-methyl-9-(3-methyl-
CID 121278053
(2R)-9-(1,6-dimethylindazol-5-
CID 121278054
(2R)-9-(1,3-dimethylindazol-5-
CID 121278058
(2R)-9-(1H-indazol-5-yl)-2-
CID 121278082
US10206931, Example 146
CID 121278087
(2R)-9-(2,6-dimethylindazol-5-
CID 121278111

Frequently Asked Questions

What is the IUPAC name of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278094) is (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2O1.
What is the InChIKey of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is IEXSQTWLXCGUMM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-12-10-19(25)22-17-5-3-4-15(21(17)26-12)14-8-9-18-16(11-14)20(13-6-7-13)23-24(18)2/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,22,25)/t12-/m1/s1.
What are the key properties of (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 347.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(3-cyclopropyl-1-methylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).