[4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C18H22N4O2 — CID 24896012

IUPAC[4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1COc2ccccc2N1C(=O)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C18H22N4O2/c1-13-11-24-17-5-3-2-4-16(17)22(13)18(23)21-8-6-14(7-9-21)15-10-19-12-20-15/h2-5,10,12-14H,6-9,11H2,1H3,(H,19,20)
InChIKeyIKCNXAIMXSHWAH-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.00
Rot. Bonds1

About [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 24896012) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID24896012
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1COc2ccccc2N1C(=O)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C18H22N4O2/c1-13-11-24-17-5-3-2-4-16(17)22(13)18(23)21-8-6-14(7-9-21)15-10-19-12-20-15/h2-5,10,12-14H,6-9,11H2,1H3,(H,19,20)
InChIKeyIKCNXAIMXSHWAH-UHFFFAOYSA-N
XLogP3.00
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 24896012) is [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is CC1COc2ccccc2N1C(=O)N1CCC(c2cnc[nH]2)CC1.
What is the InChIKey of [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is IKCNXAIMXSHWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-11-24-17-5-3-2-4-16(17)22(13)18(23)21-8-6-14(7-9-21)15-10-19-12-20-15/h2-5,10,12-14H,6-9,11H2,1H3,(H,19,20).
What are the key properties of [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 24896012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).