[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone

C19H18N4O2 — CID 99816942

IUPAC[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone
SMILESCC[C@H]1CN(C(=O)c2cccc(-n3cccn3)n2)c2ccccc2O1
InChIInChI=1S/C19H18N4O2/c1-2-14-13-22(16-8-3-4-9-17(16)25-14)19(24)15-7-5-10-18(21-15)23-12-6-11-20-23/h3-12,14H,2,13H2,1H3/t14-/m0/s1
InChIKeyVOMRIAMCGYJUFX-AWEZNQCLSA-N
MW334.38 g/mol
LogP3.09
Rot. Bonds3

About [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone

[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone (PubChem CID 99816942) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone
PubChem CID99816942
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone
SMILESCC[C@H]1CN(C(=O)c2cccc(-n3cccn3)n2)c2ccccc2O1
InChIInChI=1S/C19H18N4O2/c1-2-14-13-22(16-8-3-4-9-17(16)25-14)19(24)15-7-5-10-18(21-15)23-12-6-11-20-23/h3-12,14H,2,13H2,1H3/t14-/m0/s1
InChIKeyVOMRIAMCGYJUFX-AWEZNQCLSA-N
XLogP3.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methyl-2,3-dihydroquinoxalin-1-yl)-(6-pyrazol-1-yl-2-pyridinyl)methanone
CID 119041898
[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 99816943
(4,6-dimethoxypyrimidin-2-yl)-(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 136561116
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 122137421
[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone
CID 124589824
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
CID 122137490
(6-pyrazol-1-yl-2-pyridinyl)-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methanone
CID 97260504
methyl 3-[(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]propanoate
CID 46272188
[4-(1-aminoethyl)piperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;dihydrochloride
CID 119518849
1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 119349450
N-(2-ethoxyethyl)-N-ethyl-6-pyrazol-1-ylpyridine-2-carboxamide
CID 71930465
(2-propan-2-ylthiomorpholin-4-yl)-(6-pyrazol-1-yl-2-pyridinyl)methanone
CID 71993602

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone?
The IUPAC name of [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone (CID 99816942) is [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone is CC[C@H]1CN(C(=O)c2cccc(-n3cccn3)n2)c2ccccc2O1.
What is the InChIKey of [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone?
The InChIKey is VOMRIAMCGYJUFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-2-14-13-22(16-8-3-4-9-17(16)25-14)19(24)15-7-5-10-18(21-15)23-12-6-11-20-23/h3-12,14H,2,13H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone?
[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone has a molecular weight of 334.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone is sourced from PubChem (CID 99816942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).