1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C23H27FN4O3 — CID 118669594

IUPAC1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1Cn1nc(C2CN(C)c3cc(F)ccc3O2)c(C(C)=O)c1C
InChIInChI=1S/C23H27FN4O3/c1-5-21(30)27-10-6-7-17(27)12-28-14(2)22(15(3)29)23(25-28)20-13-26(4)18-11-16(24)8-9-19(18)31-20/h5,8-9,11,17,20H,1,6-7,10,12-13H2,2-4H3/t17-,20?/m0/s1
InChIKeyZEDJPDOLWGGOKD-DIMJTDRSSA-N
MW426.49 g/mol
LogP3.28
Rot. Bonds5

About 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118669594) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118669594
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1Cn1nc(C2CN(C)c3cc(F)ccc3O2)c(C(C)=O)c1C
InChIInChI=1S/C23H27FN4O3/c1-5-21(30)27-10-6-7-17(27)12-28-14(2)22(15(3)29)23(25-28)20-13-26(4)18-11-16(24)8-9-19(18)31-20/h5,8-9,11,17,20H,1,6-7,10,12-13H2,2-4H3/t17-,20?/m0/s1
InChIKeyZEDJPDOLWGGOKD-DIMJTDRSSA-N
XLogP3.28
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

[1-(4-Fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 16265300
N-(2-Ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 53034500
(2-Ethyl-5-methylpyrazol-3-yl)-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 72000442
4-[1-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)-4-phenoxypyrrolidine-2-carbonyl]morpholine
CID 110196826
2-[4-(2-Ethoxyphenyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazin-4-one
CID 46077184
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 94018337
[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methanone
CID 121532424
(5,8-Difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 138030825
(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
[1-(2-Methoxy-5-trifluoromethyl-phenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone
CID 57554938
N-cyclopropyl-5-fluoro-1,3-dimethyl-N-(2-phenoxycyclohexyl)pyrazole-4-carboxamide
CID 89455986
5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669533

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 118669594) is 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1Cn1nc(C2CN(C)c3cc(F)ccc3O2)c(C(C)=O)c1C.
What is the InChIKey of 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZEDJPDOLWGGOKD-DIMJTDRSSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-5-21(30)27-10-6-7-17(27)12-28-14(2)22(15(3)29)23(25-28)20-13-26(4)18-11-16(24)8-9-19(18)31-20/h5,8-9,11,17,20H,1,6-7,10,12-13H2,2-4H3/t17-,20?/m0/s1.
What are the key properties of 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 426.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118669594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).