3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide

C27H26F2N6O2 — CID 155295579

IUPAC3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(N)=O)c(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)n1
InChIInChI=1S/C27H26F2N6O2/c1-34-13-21(27(30)36)25(33-34)15-2-3-22-19(10-15)26(35-6-4-23-24(14-35)37-7-5-31-23)20(12-32-22)16-8-17(28)11-18(29)9-16/h2-3,8-13,23-24,31H,4-7,14H2,1H3,(H2,30,36)/t23?,24-/m1/s1
InChIKeyWLEKKZCMFIYAKM-XMMISQBUSA-N
MW504.54 g/mol
LogP3.25
Rot. Bonds4

About 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide

3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 155295579) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide
PubChem CID155295579
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(N)=O)c(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)n1
InChIInChI=1S/C27H26F2N6O2/c1-34-13-21(27(30)36)25(33-34)15-2-3-22-19(10-15)26(35-6-4-23-24(14-35)37-7-5-31-23)20(12-32-22)16-8-17(28)11-18(29)9-16/h2-3,8-13,23-24,31H,4-7,14H2,1H3,(H2,30,36)/t23?,24-/m1/s1
InChIKeyWLEKKZCMFIYAKM-XMMISQBUSA-N
XLogP3.25
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide (CID 155295579) is 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(N)=O)c(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)n1.
What is the InChIKey of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is WLEKKZCMFIYAKM-XMMISQBUSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-34-13-21(27(30)36)25(33-34)15-2-3-22-19(10-15)26(35-6-4-23-24(14-35)37-7-5-31-23)20(12-32-22)16-8-17(28)11-18(29)9-16/h2-3,8-13,23-24,31H,4-7,14H2,1H3,(H2,30,36)/t23?,24-/m1/s1.
What are the key properties of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide?
3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155295579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).