[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone

C19H17N3O4 — CID 99816982

IUPAC[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
SMILESCOc1ccc2c(c1)N(C(=O)c1cc(-c3cccnc3)on1)C[C@H](C)O2
InChIInChI=1S/C19H17N3O4/c1-12-11-22(16-8-14(24-2)5-6-17(16)25-12)19(23)15-9-18(26-21-15)13-4-3-7-20-10-13/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyPDXLQUUENMMSDI-LBPRGKRZSA-N
MW351.36 g/mol
LogP3.17
Rot. Bonds3

About [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone

[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone (PubChem CID 99816982) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
PubChem CID99816982
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
SMILESCOc1ccc2c(c1)N(C(=O)c1cc(-c3cccnc3)on1)C[C@H](C)O2
InChIInChI=1S/C19H17N3O4/c1-12-11-22(16-8-14(24-2)5-6-17(16)25-12)19(23)15-9-18(26-21-15)13-4-3-7-20-10-13/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyPDXLQUUENMMSDI-LBPRGKRZSA-N
XLogP3.17
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-chloro-4-pyridinyl)-[(2R)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 129370455
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 122137421
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 51065301
[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 99823947
(4-methylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 17253092
(3-methylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone;dihydrochloride
CID 119579801
(2-methylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 22427477
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 51065302
1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile
CID 124615412
[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 122345756
N-[4-(6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2-pyridinyl]cyclopropanecarboxamide
CID 138997436
(5-pyridin-3-yl-1,2-oxazol-3-yl)-thiomorpholin-4-ylmethanone
CID 87019769

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone (CID 99816982) is [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone is COc1ccc2c(c1)N(C(=O)c1cc(-c3cccnc3)on1)C[C@H](C)O2.
What is the InChIKey of [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is PDXLQUUENMMSDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-11-22(16-8-14(24-2)5-6-17(16)25-12)19(23)15-9-18(26-21-15)13-4-3-7-20-10-13/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 351.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 99816982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).