8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

C33H41F2N3O3 — CID 123632954

IUPAC8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCC(n3ccc4ccccc43)CC1)C1CC2CC1(O)C1CC1(F)F
InChIInChI=1S/C33H41F2N3O3/c34-33(35)17-27(33)32(41)16-23-15-25(32)29-28(23)30(39)38(31(29)40)19-22-7-2-1-6-21(22)18-36-12-10-24(11-13-36)37-14-9-20-5-3-4-8-26(20)37/h3-5,8-9,14,21-25,27,39-41H,1-2,6-7,10-13,15-19H2/t21-,22-,23?,25?,27?,32?/m0/s1
InChIKeyGLFGHIREEFSXLQ-ZTBZGMMQSA-N
MW565.71 g/mol
LogP6.36
Rot. Bonds6

About 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (PubChem CID 123632954) has the molecular formula C33H41F2N3O3 and a molecular weight of 565.71 g/mol. Its IUPAC name is 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

Molecular Properties

Compound Name8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
PubChem CID123632954
Molecular FormulaC33H41F2N3O3
Molecular Weight565.71 g/mol
Exact Mass565.31
IUPAC Name8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCC(n3ccc4ccccc43)CC1)C1CC2CC1(O)C1CC1(F)F
InChIInChI=1S/C33H41F2N3O3/c34-33(35)17-27(33)32(41)16-23-15-25(32)29-28(23)30(39)38(31(29)40)19-22-7-2-1-6-21(22)18-36-12-10-24(11-13-36)37-14-9-20-5-3-4-8-26(20)37/h3-5,8-9,14,21-25,27,39-41H,1-2,6-7,10-13,15-19H2/t21-,22-,23?,25?,27?,32?/m0/s1
InChIKeyGLFGHIREEFSXLQ-ZTBZGMMQSA-N
XLogP6.36
TPSA73.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The IUPAC name of 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (CID 123632954) is 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.
What is the SMILES notation for 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The canonical SMILES for 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is Oc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCC(n3ccc4ccccc43)CC1)C1CC2CC1(O)C1CC1(F)F.
What is the InChIKey of 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The InChIKey is GLFGHIREEFSXLQ-ZTBZGMMQSA-N. The full InChI is InChI=1S/C33H41F2N3O3/c34-33(35)17-27(33)32(41)16-23-15-25(32)29-28(23)30(39)38(31(29)40)19-22-7-2-1-6-21(22)18-36-12-10-24(11-13-36)37-14-9-20-5-3-4-8-26(20)37/h3-5,8-9,14,21-25,27,39-41H,1-2,6-7,10-13,15-19H2/t21-,22-,23?,25?,27?,32?/m0/s1.
What are the key properties of 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol has a molecular weight of 565.71 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluorocyclopropyl)-4-[[(1R,2R)-2-[(4-indol-1-ylpiperidin-1-yl)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is sourced from PubChem (CID 123632954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).