[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone

C18H17N5O2 — CID 99816943

IUPAC[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
SMILESCC[C@@H]1CN(C(=O)c2ccnc(-n3cncn3)c2)c2ccccc2O1
InChIInChI=1S/C18H17N5O2/c1-2-14-10-22(15-5-3-4-6-16(15)25-14)18(24)13-7-8-20-17(9-13)23-12-19-11-21-23/h3-9,11-12,14H,2,10H2,1H3/t14-/m1/s1
InChIKeyZFFIRZYCGUQCHK-CQSZACIVSA-N
MW335.37 g/mol
LogP2.48
Rot. Bonds3

About [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone

[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone (PubChem CID 99816943) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
PubChem CID99816943
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
SMILESCC[C@@H]1CN(C(=O)c2ccnc(-n3cncn3)c2)c2ccccc2O1
InChIInChI=1S/C18H17N5O2/c1-2-14-10-22(15-5-3-4-6-16(15)25-14)18(24)13-7-8-20-17(9-13)23-12-19-11-21-23/h3-9,11-12,14H,2,10H2,1H3/t14-/m1/s1
InChIKeyZFFIRZYCGUQCHK-CQSZACIVSA-N
XLogP2.48
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 71987124
2,3,4,5-tetrahydro-1-benzazepin-1-yl-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 51093174
[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone
CID 99816942
[(3R)-3-ethoxypiperidin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 95582872
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51087861
[(2R)-2,4-dimethylpiperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 97094220
N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide
CID 166221581
(4,6-dimethoxypyrimidin-2-yl)-(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 136561116
N-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51091886
(2-propan-2-ylthiomorpholin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 71993613
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 122137421
N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 154861927

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The IUPAC name of [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone (CID 99816943) is [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone is CC[C@@H]1CN(C(=O)c2ccnc(-n3cncn3)c2)c2ccccc2O1.
What is the InChIKey of [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The InChIKey is ZFFIRZYCGUQCHK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-2-14-10-22(15-5-3-4-6-16(15)25-14)18(24)13-7-8-20-17(9-13)23-12-19-11-21-23/h3-9,11-12,14H,2,10H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone has a molecular weight of 335.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 99816943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).