N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H27F3N4O3 — CID 137361848

IUPACN-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)N2COCCC2(C)c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)ccc21
InChIInChI=1S/C28H27F3N4O3/c1-4-34-23-8-6-18(13-22(23)27(3)10-12-38-16-35(27)26(34)37)21-15-20(7-5-17(21)2)33-25(36)19-9-11-32-24(14-19)28(29,30)31/h5-9,11,13-15H,4,10,12,16H2,1-3H3,(H,33,36)
InChIKeyKHRCYUBVHFVSHH-UHFFFAOYSA-N
MW524.54 g/mol
LogP6.18
Rot. Bonds4

About N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 137361848) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID137361848
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)N2COCCC2(C)c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)ccc21
InChIInChI=1S/C28H27F3N4O3/c1-4-34-23-8-6-18(13-22(23)27(3)10-12-38-16-35(27)26(34)37)21-15-20(7-5-17(21)2)33-25(36)19-9-11-32-24(14-19)28(29,30)31/h5-9,11,13-15H,4,10,12,16H2,1-3H3,(H,33,36)
InChIKeyKHRCYUBVHFVSHH-UHFFFAOYSA-N
XLogP6.18
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

US10377770, Example 341
CID 129248688
US10377770, Example 65
CID 129248757
US10377770, Example 64
CID 129248784
US10377770, Example 343
CID 129248796
US10377770, Example 49
CID 129248814
US10377770, Example 63
CID 129248864
US10377770, Example 66
CID 129248869
US10377770, Example 73
CID 129248878
US10377770, Example 54
CID 129248927
US10377770, Example 90
CID 129271580
US10377770, Example 92
CID 129271590
US10377770, Example 29
CID 129271611

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 137361848) is N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCN1C(=O)N2COCCC2(C)c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)ccc21.
What is the InChIKey of N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is KHRCYUBVHFVSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-4-34-23-8-6-18(13-22(23)27(3)10-12-38-16-35(27)26(34)37)21-15-20(7-5-17(21)2)33-25(36)19-9-11-32-24(14-19)28(29,30)31/h5-9,11,13-15H,4,10,12,16H2,1-3H3,(H,33,36).
What are the key properties of N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-ethyl-11b-methyl-6-oxo-2,4-dihydro-1H-[1,3]oxazino[3,4-c]quinazolin-10-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 137361848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).