1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C23H26N4O2 — CID 46959800

IUPAC1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCC(C)n1c(CN2CCC3(CC2)NC(=O)c2ccccc2O3)nc2ccccc21
InChIInChI=1S/C23H26N4O2/c1-16(2)27-19-9-5-4-8-18(19)24-21(27)15-26-13-11-23(12-14-26)25-22(28)17-7-3-6-10-20(17)29-23/h3-10,16H,11-15H2,1-2H3,(H,25,28)
InChIKeyCCBNCAQNMCCUIH-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.73
Rot. Bonds3

About 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 46959800) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID46959800
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCC(C)n1c(CN2CCC3(CC2)NC(=O)c2ccccc2O3)nc2ccccc21
InChIInChI=1S/C23H26N4O2/c1-16(2)27-19-9-5-4-8-18(19)24-21(27)15-26-13-11-23(12-14-26)25-22(28)17-7-3-6-10-20(17)29-23/h3-10,16H,11-15H2,1-2H3,(H,25,28)
InChIKeyCCBNCAQNMCCUIH-UHFFFAOYSA-N
XLogP3.73
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 46959800) is 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is CC(C)n1c(CN2CCC3(CC2)NC(=O)c2ccccc2O3)nc2ccccc21.
What is the InChIKey of 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is CCBNCAQNMCCUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16(2)27-19-9-5-4-8-18(19)24-21(27)15-26-13-11-23(12-14-26)25-22(28)17-7-3-6-10-20(17)29-23/h3-10,16H,11-15H2,1-2H3,(H,25,28).
What are the key properties of 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 390.49 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-propan-2-ylbenzimidazol-2-yl)methyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 46959800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).