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DLQBRIGZUFUMLY-UHFFFAOYSA-N

C21H17F3N4O2 — CID 53233557

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(5-methyl-3-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
SMILESCc1cncc(NC(=O)N2CCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)c1
InChIInChI=1S/C21H17F3N4O2/c1-13-9-16(12-25-11-13)26-20(29)28-7-8-30-18-6-5-17(27-19(18)28)14-3-2-4-15(10-14)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,26,29)
InChIKeyDLQBRIGZUFUMLY-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.90
Rot. Bonds2

About DLQBRIGZUFUMLY-UHFFFAOYSA-N

DLQBRIGZUFUMLY-UHFFFAOYSA-N (PubChem CID 53233557) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-(5-methyl-3-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound NameDLQBRIGZUFUMLY-UHFFFAOYSA-N
PubChem CID53233557
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC NameN-(5-methyl-3-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
SMILESCc1cncc(NC(=O)N2CCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)c1
InChIInChI=1S/C21H17F3N4O2/c1-13-9-16(12-25-11-13)26-20(29)28-7-8-30-18-6-5-17(27-19(18)28)14-3-2-4-15(10-14)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,26,29)
InChIKeyDLQBRIGZUFUMLY-UHFFFAOYSA-N
XLogP4.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of DLQBRIGZUFUMLY-UHFFFAOYSA-N?
The IUPAC name of DLQBRIGZUFUMLY-UHFFFAOYSA-N (CID 53233557) is N-(5-methyl-3-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for DLQBRIGZUFUMLY-UHFFFAOYSA-N?
The canonical SMILES for DLQBRIGZUFUMLY-UHFFFAOYSA-N is Cc1cncc(NC(=O)N2CCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)c1.
What is the InChIKey of DLQBRIGZUFUMLY-UHFFFAOYSA-N?
The InChIKey is DLQBRIGZUFUMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-13-9-16(12-25-11-13)26-20(29)28-7-8-30-18-6-5-17(27-19(18)28)14-3-2-4-15(10-14)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,26,29).
What are the key properties of DLQBRIGZUFUMLY-UHFFFAOYSA-N?
DLQBRIGZUFUMLY-UHFFFAOYSA-N has a molecular weight of 414.39 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for DLQBRIGZUFUMLY-UHFFFAOYSA-N is sourced from PubChem (CID 53233557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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