1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C22H22N4O3 — CID 16675391

IUPAC1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C22H22N4O3/c1-15-23-17-7-3-4-8-18(17)26(15)14-20(27)25-12-10-22(11-13-25)24-21(28)16-6-2-5-9-19(16)29-22/h2-9H,10-14H2,1H3,(H,24,28)
InChIKeyCBEAWFIXCUNUNW-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.49
Rot. Bonds2

About 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 16675391) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID16675391
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C22H22N4O3/c1-15-23-17-7-3-4-8-18(17)26(15)14-20(27)25-12-10-22(11-13-25)24-21(28)16-6-2-5-9-19(16)29-22/h2-9H,10-14H2,1H3,(H,24,28)
InChIKeyCBEAWFIXCUNUNW-UHFFFAOYSA-N
XLogP2.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 16675391) is 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is Cc1nc2ccccc2n1CC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2.
What is the InChIKey of 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is CBEAWFIXCUNUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-23-17-7-3-4-8-18(17)26(15)14-20(27)25-12-10-22(11-13-25)24-21(28)16-6-2-5-9-19(16)29-22/h2-9H,10-14H2,1H3,(H,24,28).
What are the key properties of 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 390.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 16675391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).