13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C29H29FN2O4 — CID 58677079

IUPAC13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C29H29FN2O4/c30-22-7-9-23-20(15-22)14-21(28(33)31-10-12-36-13-11-31)17-32-25-16-19(29(34)35)6-8-24(25)26(27(23)32)18-4-2-1-3-5-18/h6-9,14-16,18H,1-5,10-13,17H2,(H,34,35)
InChIKeyDFXCJNQCRYIZPJ-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.45
Rot. Bonds3

About 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 58677079) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID58677079
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C29H29FN2O4/c30-22-7-9-23-20(15-22)14-21(28(33)31-10-12-36-13-11-31)17-32-25-16-19(29(34)35)6-8-24(25)26(27(23)32)18-4-2-1-3-5-18/h6-9,14-16,18H,1-5,10-13,17H2,(H,34,35)
InChIKeyDFXCJNQCRYIZPJ-UHFFFAOYSA-N
XLogP5.45
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 58677079) is 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1cc(F)ccc1-3.
What is the InChIKey of 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is DFXCJNQCRYIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O4/c30-22-7-9-23-20(15-22)14-21(28(33)31-10-12-36-13-11-31)17-32-25-16-19(29(34)35)6-8-24(25)26(27(23)32)18-4-2-1-3-5-18/h6-9,14-16,18H,1-5,10-13,17H2,(H,34,35).
What are the key properties of 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 488.56 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-fluoro-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 58677079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).