(2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H22FN3O2 — CID 164641606

IUPAC(2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1C[C@H](C)C(=O)N1CCOc2cccc(F)c21
InChIInChI=1S/C18H22FN3O2/c1-11(10-14-12(2)20-21(4)13(14)3)18(23)22-8-9-24-16-7-5-6-15(19)17(16)22/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1
InChIKeyRCLLCJAQORMNOP-NSHDSACASA-N
MW331.39 g/mol
LogP2.78
Rot. Bonds3

About (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

(2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 164641606) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID164641606
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1C[C@H](C)C(=O)N1CCOc2cccc(F)c21
InChIInChI=1S/C18H22FN3O2/c1-11(10-14-12(2)20-21(4)13(14)3)18(23)22-8-9-24-16-7-5-6-15(19)17(16)22/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1
InChIKeyRCLLCJAQORMNOP-NSHDSACASA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrazol-3-ylmethyl}-piperidin-2-one
CID 44316072
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-2-methyl-2H-pyrazol-3-ylmethyl}-piperidin-2-one
CID 44316098
N,N-Diethyl-3-[1-(4-fluorophenyl)-3-methyl-5-phenoxy-1H-pyrazol-4-YL]propanamide
CID 46042751
N-Ethyl-3-[5-(2-fluorophenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-YL]-N-methylpropanamide
CID 46043116
1-(2,3-Dihydro-1,4-benzoxazin-4-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 168300273
1-[4-[(4-Ethoxyphenyl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 17508958
N-[2-(4-fluorophenoxy)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 37361221
3-[5-(2-Fluorophenoxy)-1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-4-YL]-1-(morpholin-4-YL)propan-1-one
CID 46042574
3-[1-(4-Fluorophenyl)-3-methyl-5-phenoxy-1H-pyrazol-4-YL]-1-(morpholin-4-YL)propan-1-one
CID 46042750
3-[5-(2,4-Difluorophenoxy)-3-methyl-1-(3-methylphenyl)-1H-pyrazol-4-YL]-1-(morpholin-4-YL)propan-1-one
CID 46042964
N,N-Diethyl-3-[5-(3-fluorophenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-YL]propanamide
CID 46043133
N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51099754

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 164641606) is (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1CCOc2cccc(F)c21.
What is the InChIKey of (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is RCLLCJAQORMNOP-NSHDSACASA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-11(10-14-12(2)20-21(4)13(14)3)18(23)22-8-9-24-16-7-5-6-15(19)17(16)22/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
(2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 331.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 164641606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).