N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide

C22H22FN5O2 — CID 167612755

IUPACN-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
SMILESO=C1CC2(CCN(C(=O)NCc3ccc4c(c3)=NCN=4)CC2)Nc2ccc(F)cc21
InChIInChI=1S/C22H22FN5O2/c23-15-2-4-17-16(10-15)20(29)11-22(27-17)5-7-28(8-6-22)21(30)24-12-14-1-3-18-19(9-14)26-13-25-18/h1-4,9-10,27H,5-8,11-13H2,(H,24,30)
InChIKeyWJRYLYFOZMFCCR-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.78
Rot. Bonds2

About N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide

N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide (PubChem CID 167612755) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
PubChem CID167612755
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
SMILESO=C1CC2(CCN(C(=O)NCc3ccc4c(c3)=NCN=4)CC2)Nc2ccc(F)cc21
InChIInChI=1S/C22H22FN5O2/c23-15-2-4-17-16(10-15)20(29)11-22(27-17)5-7-28(8-6-22)21(30)24-12-14-1-3-18-19(9-14)26-13-25-18/h1-4,9-10,27H,5-8,11-13H2,(H,24,30)
InChIKeyWJRYLYFOZMFCCR-UHFFFAOYSA-N
XLogP1.78
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide (CID 167612755) is N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide is O=C1CC2(CCN(C(=O)NCc3ccc4c(c3)=NCN=4)CC2)Nc2ccc(F)cc21.
What is the InChIKey of N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide?
The InChIKey is WJRYLYFOZMFCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-15-2-4-17-16(10-15)20(29)11-22(27-17)5-7-28(8-6-22)21(30)24-12-14-1-3-18-19(9-14)26-13-25-18/h1-4,9-10,27H,5-8,11-13H2,(H,24,30).
What are the key properties of N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide?
N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzimidazol-5-ylmethyl)-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 167612755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).