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

C18H16N2O2 — CID 121271808

IUPAC(2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2O1
InChIInChI=1S/C18H16N2O2/c1-11-9-17(21)20-15-8-4-6-13(18(15)22-11)16-10-12-5-2-3-7-14(12)19-16/h2-8,10-11,19H,9H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyKTAPVWDEURCCTJ-LLVKDONJSA-N
MW292.34 g/mol
LogP3.94
Rot. Bonds1

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

(2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121271808) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121271808
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2O1
InChIInChI=1S/C18H16N2O2/c1-11-9-17(21)20-15-8-4-6-13(18(15)22-11)16-10-12-5-2-3-7-14(12)19-16/h2-8,10-11,19H,9H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyKTAPVWDEURCCTJ-LLVKDONJSA-N
XLogP3.94
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethoxyphenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 2563179
4-Methoxypaullone
CID 396080
(2R)-9-(1,3-dimethylindol-2-
CID 121277958
US10206931, Example 155
CID 121277985
(2R)-9-(6-chloro-1-methyl-
CID 121277986
(2R)-9-(5-methoxy-1-methyl-
CID 121277988
(2R)-2-methyl-9-(3-quinolyl)-
CID 121277994
(2R)-2-methyl-9-(3-methyl-
CID 121278053
(2R)-9-(1,3-dimethylindazol-5-
CID 121278058
US10206931, Example 143
CID 121278084
US10206931, Example 144
CID 121278086
US10206931, Example 146
CID 121278087

Frequently Asked Questions

What is the IUPAC name of (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121271808) is (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2O1.
What is the InChIKey of (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is KTAPVWDEURCCTJ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-11-9-17(21)20-15-8-4-6-13(18(15)22-11)16-10-12-5-2-3-7-14(12)19-16/h2-8,10-11,19H,9H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 292.34 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(1H-indol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121271808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).