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

C35H40FN3O3 — CID 71206699

IUPAC13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESC[C@]1(F)CCN(C2CCN(C(=O)C3=Cc4ccccc4-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C3)CC2)C1
InChIInChI=1S/C35H40FN3O3/c1-35(36)15-18-38(22-35)27-13-16-37(17-14-27)33(40)26-19-24-9-5-6-10-28(24)32-31(23-7-3-2-4-8-23)29-12-11-25(34(41)42)20-30(29)39(32)21-26/h5-6,9-12,19-20,23,27H,2-4,7-8,13-18,21-22H2,1H3,(H,41,42)/t35-/m0/s1
InChIKeyUWEKVCFAYYZRLR-DHUJRADRSA-N
MW569.72 g/mol
LogP6.88
Rot. Bonds4

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

13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 71206699) has the molecular formula C35H40FN3O3 and a molecular weight of 569.72 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID71206699
Molecular FormulaC35H40FN3O3
Molecular Weight569.72 g/mol
Exact Mass569.31
IUPAC Name13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESC[C@]1(F)CCN(C2CCN(C(=O)C3=Cc4ccccc4-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C3)CC2)C1
InChIInChI=1S/C35H40FN3O3/c1-35(36)15-18-38(22-35)27-13-16-37(17-14-27)33(40)26-19-24-9-5-6-10-28(24)32-31(23-7-3-2-4-8-23)29-12-11-25(34(41)42)20-30(29)39(32)21-26/h5-6,9-12,19-20,23,27H,2-4,7-8,13-18,21-22H2,1H3,(H,41,42)/t35-/m0/s1
InChIKeyUWEKVCFAYYZRLR-DHUJRADRSA-N
XLogP6.88
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 71206699) is 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is C[C@]1(F)CCN(C2CCN(C(=O)C3=Cc4ccccc4-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C3)CC2)C1.
What is the InChIKey of 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is UWEKVCFAYYZRLR-DHUJRADRSA-N. The full InChI is InChI=1S/C35H40FN3O3/c1-35(36)15-18-38(22-35)27-13-16-37(17-14-27)33(40)26-19-24-9-5-6-10-28(24)32-31(23-7-3-2-4-8-23)29-12-11-25(34(41)42)20-30(29)39(32)21-26/h5-6,9-12,19-20,23,27H,2-4,7-8,13-18,21-22H2,1H3,(H,41,42)/t35-/m0/s1.
What are the key properties of 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 569.72 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 71206699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).