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

C35H39F2N3O3 — CID 16666967

IUPAC13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2CCCC(F)(F)C2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C35H39F2N3O3/c36-35(37)15-6-16-39(22-35)27-13-17-38(18-14-27)33(41)26-19-24-9-4-5-10-28(24)32-31(23-7-2-1-3-8-23)29-12-11-25(34(42)43)20-30(29)40(32)21-26/h4-5,9-12,19-20,23,27H,1-3,6-8,13-18,21-22H2,(H,42,43)
InChIKeyXHAKSQXHPOBAAU-UHFFFAOYSA-N
MW587.71 g/mol
LogP7.17
Rot. Bonds4

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

13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 16666967) has the molecular formula C35H39F2N3O3 and a molecular weight of 587.71 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID16666967
Molecular FormulaC35H39F2N3O3
Molecular Weight587.71 g/mol
Exact Mass587.30
IUPAC Name13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2CCCC(F)(F)C2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C35H39F2N3O3/c36-35(37)15-6-16-39(22-35)27-13-17-38(18-14-27)33(41)26-19-24-9-4-5-10-28(24)32-31(23-7-2-1-3-8-23)29-12-11-25(34(42)43)20-30(29)40(32)21-26/h4-5,9-12,19-20,23,27H,1-3,6-8,13-18,21-22H2,(H,42,43)
InChIKeyXHAKSQXHPOBAAU-UHFFFAOYSA-N
XLogP7.17
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 16666967) is 13-cyclohexyl-6-[4-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2CCCC(F)(F)C2)CC1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is XHAKSQXHPOBAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N3O3/c36-35(37)15-6-16-39(22-35)27-13-17-38(18-14-27)33(41)26-19-24-9-4-5-10-28(24)32-31(23-7-2-1-3-8-23)29-12-11-25(34(42)43)20-30(29)40(32)21-26/h4-5,9-12,19-20,23,27H,1-3,6-8,13-18,21-22H2,(H,42,43).
What are the key properties of 13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[4-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 587.71 g/mol, XLogP of 7.17, 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-(3,3-difluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 16666967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).