tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate

C25H24F3N5O3 — CID 118423178

IUPACtert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
SMILESCc1nc(-c2ccn3c4c(nc3c2)C[C@H](c2cc(F)c(F)cc2F)[C@@H](NC(=O)OC(C)(C)C)C4)no1
InChIInChI=1S/C25H24F3N5O3/c1-12-29-23(32-36-12)13-5-6-33-21-11-19(31-24(34)35-25(2,3)4)15(9-20(21)30-22(33)7-13)14-8-17(27)18(28)10-16(14)26/h5-8,10,15,19H,9,11H2,1-4H3,(H,31,34)/t15-,19+/m1/s1
InChIKeyNSJBYXRQNHXZAR-BEFAXECRSA-N
MW499.49 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate

tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate (PubChem CID 118423178) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
PubChem CID118423178
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Nametert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
SMILESCc1nc(-c2ccn3c4c(nc3c2)C[C@H](c2cc(F)c(F)cc2F)[C@@H](NC(=O)OC(C)(C)C)C4)no1
InChIInChI=1S/C25H24F3N5O3/c1-12-29-23(32-36-12)13-5-6-33-21-11-19(31-24(34)35-25(2,3)4)15(9-20(21)30-22(33)7-13)14-8-17(27)18(28)10-16(14)26/h5-8,10,15,19H,9,11H2,1-4H3,(H,31,34)/t15-,19+/m1/s1
InChIKeyNSJBYXRQNHXZAR-BEFAXECRSA-N
XLogP4.89
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate 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 tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate (CID 118423178) is tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate is Cc1nc(-c2ccn3c4c(nc3c2)C[C@H](c2cc(F)c(F)cc2F)[C@@H](NC(=O)OC(C)(C)C)C4)no1.
What is the InChIKey of tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
The InChIKey is NSJBYXRQNHXZAR-BEFAXECRSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-12-29-23(32-36-12)13-5-6-33-21-11-19(31-24(34)35-25(2,3)4)15(9-20(21)30-22(33)7-13)14-8-17(27)18(28)10-16(14)26/h5-8,10,15,19H,9,11H2,1-4H3,(H,31,34)/t15-,19+/m1/s1.
What are the key properties of tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate has a molecular weight of 499.49 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate is sourced from PubChem (CID 118423178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).