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

C24H22F3N5O3 — CID 118423179

IUPACtert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cc2c(nc3cc(-c4ncno4)ccn23)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C24H22F3N5O3/c1-24(2,3)34-23(33)31-18-10-20-19(8-14(18)13-7-16(26)17(27)9-15(13)25)30-21-6-12(4-5-32(20)21)22-28-11-29-35-22/h4-7,9,11,14,18H,8,10H2,1-3H3,(H,31,33)/t14-,18+/m1/s1
InChIKeyIHFHYEJFQDLFRP-KDOFPFPSSA-N
MW485.47 g/mol
LogP4.58
Rot. Bonds3

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

tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate (PubChem CID 118423179) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-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-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
PubChem CID118423179
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Nametert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cc2c(nc3cc(-c4ncno4)ccn23)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C24H22F3N5O3/c1-24(2,3)34-23(33)31-18-10-20-19(8-14(18)13-7-16(26)17(27)9-15(13)25)30-21-6-12(4-5-32(20)21)22-28-11-29-35-22/h4-7,9,11,14,18H,8,10H2,1-3H3,(H,31,33)/t14-,18+/m1/s1
InChIKeyIHFHYEJFQDLFRP-KDOFPFPSSA-N
XLogP4.58
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.58
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-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-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-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate (CID 118423179) is tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-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-(1,2,4-oxadiazol-5-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-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1Cc2c(nc3cc(-c4ncno4)ccn23)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
The InChIKey is IHFHYEJFQDLFRP-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-24(2,3)34-23(33)31-18-10-20-19(8-14(18)13-7-16(26)17(27)9-15(13)25)30-21-6-12(4-5-32(20)21)22-28-11-29-35-22/h4-7,9,11,14,18H,8,10H2,1-3H3,(H,31,33)/t14-,18+/m1/s1.
What are the key properties of tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate has a molecular weight of 485.47 g/mol, XLogP of 4.58, 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-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate is sourced from PubChem (CID 118423179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).