12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid

C22H21NO3 — CID 11994883

IUPAC12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)COc1ccccc1-3
InChIInChI=1S/C22H21NO3/c24-22(25)15-10-11-16-18(12-15)23-13-26-19-9-5-4-8-17(19)21(23)20(16)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,25)
InChIKeyGUIVZRGAWZFXEJ-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.40
Rot. Bonds2

About 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid

12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid (PubChem CID 11994883) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid.

Molecular Properties

Compound Name12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid
PubChem CID11994883
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)COc1ccccc1-3
InChIInChI=1S/C22H21NO3/c24-22(25)15-10-11-16-18(12-15)23-13-26-19-9-5-4-8-17(19)21(23)20(16)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,25)
InChIKeyGUIVZRGAWZFXEJ-UHFFFAOYSA-N
XLogP5.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid?
The IUPAC name of 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid (CID 11994883) is 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid.
What is the SMILES notation for 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid?
The canonical SMILES for 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)COc1ccccc1-3.
What is the InChIKey of 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid?
The InChIKey is GUIVZRGAWZFXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-22(25)15-10-11-16-18(12-15)23-13-26-19-9-5-4-8-17(19)21(23)20(16)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,25).
What are the key properties of 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid?
12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexyl-6H-indolo[1,2-c][1,3]benzoxazine-9-carboxylic acid is sourced from PubChem (CID 11994883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).