1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C16H18ClN3O2 — CID 99829279

IUPAC1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2cnn(C)c2)c2cccc(Cl)c2O1
InChIInChI=1S/C16H18ClN3O2/c1-11-9-20(14-5-3-4-13(17)16(14)22-11)15(21)7-6-12-8-18-19(2)10-12/h3-5,8,10-11H,6-7,9H2,1-2H3/t11-/m0/s1
InChIKeyAYHIRCWFBGUNAF-NSHDSACASA-N
MW319.79 g/mol
LogP2.82
Rot. Bonds3

About 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 99829279) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID99829279
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2cnn(C)c2)c2cccc(Cl)c2O1
InChIInChI=1S/C16H18ClN3O2/c1-11-9-20(14-5-3-4-13(17)16(14)22-11)15(21)7-6-12-8-18-19(2)10-12/h3-5,8,10-11H,6-7,9H2,1-2H3/t11-/m0/s1
InChIKeyAYHIRCWFBGUNAF-NSHDSACASA-N
XLogP2.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one
CID 91652198
1-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 138995763
1-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-fluorobutan-1-one
CID 166309118
1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 71993834
1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007346
(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-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122156323
1-(3-chloro-2-fluorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007848
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
1-(5-chlorofuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106691371

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 99829279) is 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is C[C@H]1CN(C(=O)CCc2cnn(C)c2)c2cccc(Cl)c2O1.
What is the InChIKey of 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is AYHIRCWFBGUNAF-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-11-9-20(14-5-3-4-13(17)16(14)22-11)15(21)7-6-12-8-18-19(2)10-12/h3-5,8,10-11H,6-7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 319.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 99829279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).