4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine

C26H21ClFN5O2 — CID 134371934

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc(Cl)c2nccc(-n3c(C4CC4)nc4c(-c5ncco5)cc(N5CCOCC5)cc43)c12
InChIInChI=1S/C26H21ClFN5O2/c27-18-3-4-19(28)22-20(5-6-29-24(18)22)33-21-14-16(32-8-11-34-12-9-32)13-17(26-30-7-10-35-26)23(21)31-25(33)15-1-2-15/h3-7,10,13-15H,1-2,8-9,11-12H2
InChIKeyVUDBNTIPAHZVRY-UHFFFAOYSA-N
MW489.94 g/mol
LogP5.74
Rot. Bonds4

About 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371934) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID134371934
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc(Cl)c2nccc(-n3c(C4CC4)nc4c(-c5ncco5)cc(N5CCOCC5)cc43)c12
InChIInChI=1S/C26H21ClFN5O2/c27-18-3-4-19(28)22-20(5-6-29-24(18)22)33-21-14-16(32-8-11-34-12-9-32)13-17(26-30-7-10-35-26)23(21)31-25(33)15-1-2-15/h3-7,10,13-15H,1-2,8-9,11-12H2
InChIKeyVUDBNTIPAHZVRY-UHFFFAOYSA-N
XLogP5.74
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine (CID 134371934) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine is Fc1ccc(Cl)c2nccc(-n3c(C4CC4)nc4c(-c5ncco5)cc(N5CCOCC5)cc43)c12.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is VUDBNTIPAHZVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c27-18-3-4-19(28)22-20(5-6-29-24(18)22)33-21-14-16(32-8-11-34-12-9-32)13-17(26-30-7-10-35-26)23(21)31-25(33)15-1-2-15/h3-7,10,13-15H,1-2,8-9,11-12H2.
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 489.94 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).