13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C30H31FN2O3 — CID 68846798

IUPAC13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCc1cccc2c1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CC(C(=O)N1CC[C@@H](F)C1)=C2
InChIInChI=1S/C30H31FN2O3/c1-18-6-5-9-20-14-22(29(34)32-13-12-23(31)17-32)16-33-25-15-21(30(35)36)10-11-24(25)27(28(33)26(18)20)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,23H,2-4,7-8,12-13,16-17H2,1H3,(H,35,36)/t23-/m1/s1
InChIKeyIGLZDVYIXPDZFZ-HSZRJFAPSA-N
MW486.59 g/mol
LogP6.33
Rot. Bonds3

About 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 68846798) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID68846798
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCc1cccc2c1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CC(C(=O)N1CC[C@@H](F)C1)=C2
InChIInChI=1S/C30H31FN2O3/c1-18-6-5-9-20-14-22(29(34)32-13-12-23(31)17-32)16-33-25-15-21(30(35)36)10-11-24(25)27(28(33)26(18)20)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,23H,2-4,7-8,12-13,16-17H2,1H3,(H,35,36)/t23-/m1/s1
InChIKeyIGLZDVYIXPDZFZ-HSZRJFAPSA-N
XLogP6.33
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 68846798) is 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is Cc1cccc2c1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CC(C(=O)N1CC[C@@H](F)C1)=C2.
What is the InChIKey of 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is IGLZDVYIXPDZFZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-18-6-5-9-20-14-22(29(34)32-13-12-23(31)17-32)16-33-25-15-21(30(35)36)10-11-24(25)27(28(33)26(18)20)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,23H,2-4,7-8,12-13,16-17H2,1H3,(H,35,36)/t23-/m1/s1.
What are the key properties of 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 486.59 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 68846798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).