(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

C21H26N4O3 — CID 92612754

IUPAC(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1nccn1CCC1CCN(C(=O)C[C@H]2Oc3ccccc3NC2=O)CC1
InChIInChI=1S/C21H26N4O3/c1-15-22-9-13-24(15)10-6-16-7-11-25(12-8-16)20(26)14-19-21(27)23-17-4-2-3-5-18(17)28-19/h2-5,9,13,16,19H,6-8,10-12,14H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyKTWXPXYTXXFKCO-LJQANCHMSA-N
MW382.46 g/mol
LogP2.61
Rot. Bonds5

About (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 92612754) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
PubChem CID92612754
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1nccn1CCC1CCN(C(=O)C[C@H]2Oc3ccccc3NC2=O)CC1
InChIInChI=1S/C21H26N4O3/c1-15-22-9-13-24(15)10-6-16-7-11-25(12-8-16)20(26)14-19-21(27)23-17-4-2-3-5-18(17)28-19/h2-5,9,13,16,19H,6-8,10-12,14H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyKTWXPXYTXXFKCO-LJQANCHMSA-N
XLogP2.61
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (CID 92612754) is (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is Cc1nccn1CCC1CCN(C(=O)C[C@H]2Oc3ccccc3NC2=O)CC1.
What is the InChIKey of (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KTWXPXYTXXFKCO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-22-9-13-24(15)10-6-16-7-11-25(12-8-16)20(26)14-19-21(27)23-17-4-2-3-5-18(17)28-19/h2-5,9,13,16,19H,6-8,10-12,14H2,1H3,(H,23,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 382.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92612754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).