1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one

C15H17N3O2 — CID 114533374

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1cccc2c1OCCN2
InChIInChI=1S/C15H17N3O2/c1-18-9-7-17-14(18)6-5-13(19)11-3-2-4-12-15(11)20-10-8-16-12/h2-4,7,9,16H,5-6,8,10H2,1H3
InChIKeyCTCLXHOOXBYCQK-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.04
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one

1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 114533374) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID114533374
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1cccc2c1OCCN2
InChIInChI=1S/C15H17N3O2/c1-18-9-7-17-14(18)6-5-13(19)11-3-2-4-12-15(11)20-10-8-16-12/h2-4,7,9,16H,5-6,8,10H2,1H3
InChIKeyCTCLXHOOXBYCQK-UHFFFAOYSA-N
XLogP2.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylimidazol-2-yl)-1-naphthalen-1-ylpropan-1-one
CID 114529474
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1-(2-methylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
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1-(2,6-dimethyl-3-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133820
1-(2,5-dimethylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811905
3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one
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1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone
CID 116610685
1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811684
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
1-(1-methylcyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529606
3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one (CID 114533374) is 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1CCC(=O)c1cccc2c1OCCN2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is CTCLXHOOXBYCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18-9-7-17-14(18)6-5-13(19)11-3-2-4-12-15(11)20-10-8-16-12/h2-4,7,9,16H,5-6,8,10H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 271.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 114533374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).