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

C35H40FN3O3 — CID 16666970

IUPAC13-cyclohexyl-6-[4-(4-fluoropiperidin-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(N2CCC(F)CC2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C35H40FN3O3/c36-27-12-16-37(17-13-27)28-14-18-38(19-15-28)34(40)26-20-24-8-4-5-9-29(24)33-32(23-6-2-1-3-7-23)30-11-10-25(35(41)42)21-31(30)39(33)22-26/h4-5,8-11,20-21,23,27-28H,1-3,6-7,12-19,22H2,(H,41,42)
InChIKeyMXWCONCSNJELHR-UHFFFAOYSA-N
MW569.72 g/mol
LogP6.88
Rot. Bonds4

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

13-cyclohexyl-6-[4-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 16666970) has the molecular formula C35H40FN3O3 and a molecular weight of 569.72 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[4-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID16666970
Molecular FormulaC35H40FN3O3
Molecular Weight569.72 g/mol
Exact Mass569.31
IUPAC Name13-cyclohexyl-6-[4-(4-fluoropiperidin-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(N2CCC(F)CC2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C35H40FN3O3/c36-27-12-16-37(17-13-27)28-14-18-38(19-15-28)34(40)26-20-24-8-4-5-9-29(24)33-32(23-6-2-1-3-7-23)30-11-10-25(35(41)42)21-31(30)39(33)22-26/h4-5,8-11,20-21,23,27-28H,1-3,6-7,12-19,22H2,(H,41,42)
InChIKeyMXWCONCSNJELHR-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[4-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 16666970) is 13-cyclohexyl-6-[4-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[4-(4-fluoropiperidin-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(N2CCC(F)CC2)CC1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-[4-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is MXWCONCSNJELHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN3O3/c36-27-12-16-37(17-13-27)28-14-18-38(19-15-28)34(40)26-20-24-8-4-5-9-29(24)33-32(23-6-2-1-3-7-23)30-11-10-25(35(41)42)21-31(30)39(33)22-26/h4-5,8-11,20-21,23,27-28H,1-3,6-7,12-19,22H2,(H,41,42).
What are the key properties of 13-cyclohexyl-6-[4-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[4-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 16666970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).