1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one

C17H20ClN3O3 — CID 99829268

IUPAC1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESCC(C)c1nnc(CCC(=O)N2C[C@@H](C)Oc3c(Cl)cccc32)o1
InChIInChI=1S/C17H20ClN3O3/c1-10(2)17-20-19-14(24-17)7-8-15(22)21-9-11(3)23-16-12(18)5-4-6-13(16)21/h4-6,10-11H,7-9H2,1-3H3/t11-/m1/s1
InChIKeyQPJYRJXFHJGJKI-LLVKDONJSA-N
MW349.82 g/mol
LogP3.59
Rot. Bonds4

About 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one

1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 99829268) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
PubChem CID99829268
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESCC(C)c1nnc(CCC(=O)N2C[C@@H](C)Oc3c(Cl)cccc32)o1
InChIInChI=1S/C17H20ClN3O3/c1-10(2)17-20-19-14(24-17)7-8-15(22)21-9-11(3)23-16-12(18)5-4-6-13(16)21/h4-6,10-11H,7-9H2,1-3H3/t11-/m1/s1
InChIKeyQPJYRJXFHJGJKI-LLVKDONJSA-N
XLogP3.59
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one with MolForge

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Related Compounds

1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 99829279
1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one
CID 166309118
1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one
CID 91652198
1-[(3S)-3-phenylpyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 93242539
1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 124619369
(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone
CID 102562706
(1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 146128308
1-[(3R)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 124980946
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 127246678
4-(4-fluorophenyl)-1-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]piperazine-2-carboxamide
CID 175661343
1-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110103840
1-[3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110105830

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The IUPAC name of 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 99829268) is 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one is CC(C)c1nnc(CCC(=O)N2C[C@@H](C)Oc3c(Cl)cccc32)o1.
What is the InChIKey of 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The InChIKey is QPJYRJXFHJGJKI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-10(2)17-20-19-14(24-17)7-8-15(22)21-9-11(3)23-16-12(18)5-4-6-13(16)21/h4-6,10-11H,7-9H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 349.82 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 99829268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).