4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine

C27H23F2N5O2 — CID 134371914

IUPAC4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc(F)c2c(-n3c(CC4CC4)nc4c(-c5ncco5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C27H23F2N5O2/c28-19-3-4-20(29)26-24(19)21(5-6-30-26)34-22-15-17(33-8-11-35-12-9-33)14-18(27-31-7-10-36-27)25(22)32-23(34)13-16-1-2-16/h3-7,10,14-16H,1-2,8-9,11-13H2
InChIKeyVGTRQCPAPIGZSH-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.30
Rot. Bonds5

About 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine

4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371914) has the molecular formula C27H23F2N5O2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID134371914
Molecular FormulaC27H23F2N5O2
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Name4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc(F)c2c(-n3c(CC4CC4)nc4c(-c5ncco5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C27H23F2N5O2/c28-19-3-4-20(29)26-24(19)21(5-6-30-26)34-22-15-17(33-8-11-35-12-9-33)14-18(27-31-7-10-36-27)25(22)32-23(34)13-16-1-2-16/h3-7,10,14-16H,1-2,8-9,11-13H2
InChIKeyVGTRQCPAPIGZSH-UHFFFAOYSA-N
XLogP5.30
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine (CID 134371914) is 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine is Fc1ccc(F)c2c(-n3c(CC4CC4)nc4c(-c5ncco5)cc(N5CCOCC5)cc43)ccnc12.
What is the InChIKey of 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is VGTRQCPAPIGZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2/c28-19-3-4-20(29)26-24(19)21(5-6-30-26)34-22-15-17(33-8-11-35-12-9-33)14-18(27-31-7-10-36-27)25(22)32-23(34)13-16-1-2-16/h3-7,10,14-16H,1-2,8-9,11-13H2.
What are the key properties of 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine?
4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 487.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethyl)-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).