(12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone

C35H32F3N3O6 — CID 140542827

IUPAC(12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2Cc1cccc(CN2C(=O)C3C=CC4=C(OC(=O)/C=C\C(=O)O4)C3C2=O)c1
InChIInChI=1S/C35H32F3N3O6/c36-25-15-27(38)26(37)13-20(25)14-28(39)21-11-22-4-5-23(12-21)40(22)16-18-2-1-3-19(10-18)17-41-34(44)24-6-7-29-33(32(24)35(41)45)47-31(43)9-8-30(42)46-29/h1-3,6-10,13,15,21-24,28,32H,4-5,11-12,14,16-17,39H2/b9-8-/t21?,22?,23?,24?,28-,32?/m1/s1
InChIKeyCNNFYNFJGANCPZ-ZDOQJBFMSA-N
MW647.65 g/mol
LogP3.96
Rot. Bonds7

About (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone

(12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone (PubChem CID 140542827) has the molecular formula C35H32F3N3O6 and a molecular weight of 647.65 g/mol. Its IUPAC name is (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone.

Molecular Properties

Compound Name(12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone
PubChem CID140542827
Molecular FormulaC35H32F3N3O6
Molecular Weight647.65 g/mol
Exact Mass647.22
IUPAC Name(12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2Cc1cccc(CN2C(=O)C3C=CC4=C(OC(=O)/C=C\C(=O)O4)C3C2=O)c1
InChIInChI=1S/C35H32F3N3O6/c36-25-15-27(38)26(37)13-20(25)14-28(39)21-11-22-4-5-23(12-21)40(22)16-18-2-1-3-19(10-18)17-41-34(44)24-6-7-29-33(32(24)35(41)45)47-31(43)9-8-30(42)46-29/h1-3,6-10,13,15,21-24,28,32H,4-5,11-12,14,16-17,39H2/b9-8-/t21?,22?,23?,24?,28-,32?/m1/s1
InChIKeyCNNFYNFJGANCPZ-ZDOQJBFMSA-N
XLogP3.96
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone 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 (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone?
The IUPAC name of (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone (CID 140542827) is (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone.
What is the SMILES notation for (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone?
The canonical SMILES for (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2Cc1cccc(CN2C(=O)C3C=CC4=C(OC(=O)/C=C\C(=O)O4)C3C2=O)c1.
What is the InChIKey of (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone?
The InChIKey is CNNFYNFJGANCPZ-ZDOQJBFMSA-N. The full InChI is InChI=1S/C35H32F3N3O6/c36-25-15-27(38)26(37)13-20(25)14-28(39)21-11-22-4-5-23(12-21)40(22)16-18-2-1-3-19(10-18)17-41-34(44)24-6-7-29-33(32(24)35(41)45)47-31(43)9-8-30(42)46-29/h1-3,6-10,13,15,21-24,28,32H,4-5,11-12,14,16-17,39H2/b9-8-/t21?,22?,23?,24?,28-,32?/m1/s1.
What are the key properties of (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone?
(12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone has a molecular weight of 647.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-4-[[3-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]-10,15-dioxa-4-azatricyclo[7.6.0.02,6]pentadeca-1(9),7,12-triene-3,5,11,14-tetrone is sourced from PubChem (CID 140542827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).