13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid

C31H35FN2O4 — CID 24769652

IUPAC13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2(F)Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1
InChIInChI=1S/C31H35FN2O4/c1-19-16-33(17-20(2)38-19)30(37)31(32)15-23-10-6-7-11-24(23)28-27(21-8-4-3-5-9-21)25-13-12-22(29(35)36)14-26(25)34(28)18-31/h6-7,10-14,19-21H,3-5,8-9,15-18H2,1-2H3,(H,35,36)/t19-,20+,31?
InChIKeyACRUSIGSBVGFPQ-DKQTUJEZSA-N
MW518.63 g/mol
LogP5.95
Rot. Bonds3

About 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 24769652) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID24769652
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2(F)Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1
InChIInChI=1S/C31H35FN2O4/c1-19-16-33(17-20(2)38-19)30(37)31(32)15-23-10-6-7-11-24(23)28-27(21-8-4-3-5-9-21)25-13-12-22(29(35)36)14-26(25)34(28)18-31/h6-7,10-14,19-21H,3-5,8-9,15-18H2,1-2H3,(H,35,36)/t19-,20+,31?
InChIKeyACRUSIGSBVGFPQ-DKQTUJEZSA-N
XLogP5.95
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 24769652) is 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid is C[C@@H]1CN(C(=O)C2(F)Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1.
What is the InChIKey of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is ACRUSIGSBVGFPQ-DKQTUJEZSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-19-16-33(17-20(2)38-19)30(37)31(32)15-23-10-6-7-11-24(23)28-27(21-8-4-3-5-9-21)25-13-12-22(29(35)36)14-26(25)34(28)18-31/h6-7,10-14,19-21H,3-5,8-9,15-18H2,1-2H3,(H,35,36)/t19-,20+,31?.
What are the key properties of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 518.63 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-fluoro-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 24769652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).