N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide

C34H36F2N6O3 — CID 10167891

IUPACN-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCCCN1CCNc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3nc4ccccc4[nH]3)cc21
InChIInChI=1S/C34H36F2N6O3/c1-2-3-12-42-13-10-37-32-25(34-38-11-14-45-34)18-22(19-29(32)42)33(44)41-28(17-21-15-23(35)20-24(36)16-21)30(43)8-9-31-39-26-6-4-5-7-27(26)40-31/h4-7,11,14-16,18-20,28,30,37,43H,2-3,8-10,12-13,17H2,1H3,(H,39,40)(H,41,44)
InChIKeyAQCYABAJBRLJTA-UHFFFAOYSA-N
MW614.70 g/mol
LogP5.86
Rot. Bonds12

About N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide

N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 10167891) has the molecular formula C34H36F2N6O3 and a molecular weight of 614.70 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID10167891
Molecular FormulaC34H36F2N6O3
Molecular Weight614.70 g/mol
Exact Mass614.28
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCCCN1CCNc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3nc4ccccc4[nH]3)cc21
InChIInChI=1S/C34H36F2N6O3/c1-2-3-12-42-13-10-37-32-25(34-38-11-14-45-34)18-22(19-29(32)42)33(44)41-28(17-21-15-23(35)20-24(36)16-21)30(43)8-9-31-39-26-6-4-5-7-27(26)40-31/h4-7,11,14-16,18-20,28,30,37,43H,2-3,8-10,12-13,17H2,1H3,(H,39,40)(H,41,44)
InChIKeyAQCYABAJBRLJTA-UHFFFAOYSA-N
XLogP5.86
TPSA119.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide (CID 10167891) is N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide is CCCCN1CCNc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3nc4ccccc4[nH]3)cc21.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is AQCYABAJBRLJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O3/c1-2-3-12-42-13-10-37-32-25(34-38-11-14-45-34)18-22(19-29(32)42)33(44)41-28(17-21-15-23(35)20-24(36)16-21)30(43)8-9-31-39-26-6-4-5-7-27(26)40-31/h4-7,11,14-16,18-20,28,30,37,43H,2-3,8-10,12-13,17H2,1H3,(H,39,40)(H,41,44).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide?
N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 614.70 g/mol, XLogP of 5.86, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 10167891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).