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

C29H28FN5O2 — CID 146676566

IUPAC6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(C(N)=O)n4)cc3c2N2CCC3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H28FN5O2/c1-17-11-19(13-20(30)12-17)22-15-33-24-6-5-18(23-3-2-4-25(34-23)29(31)36)14-21(24)28(22)35-9-7-27-26(16-35)32-8-10-37-27/h2-6,11-15,26-27,32H,7-10,16H2,1H3,(H2,31,36)/t26-,27?/m1/s1
InChIKeyQJDJPKNAEOHNRI-AVJYQCBHSA-N
MW497.57 g/mol
LogP4.08
Rot. Bonds4

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

6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146676566) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide
PubChem CID146676566
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(C(N)=O)n4)cc3c2N2CCC3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H28FN5O2/c1-17-11-19(13-20(30)12-17)22-15-33-24-6-5-18(23-3-2-4-25(34-23)29(31)36)14-21(24)28(22)35-9-7-27-26(16-35)32-8-10-37-27/h2-6,11-15,26-27,32H,7-10,16H2,1H3,(H2,31,36)/t26-,27?/m1/s1
InChIKeyQJDJPKNAEOHNRI-AVJYQCBHSA-N
XLogP4.08
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide (CID 146676566) is 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide is Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C(N)=O)n4)cc3c2N2CCC3OCCN[C@@H]3C2)c1.
What is the InChIKey of 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is QJDJPKNAEOHNRI-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-17-11-19(13-20(30)12-17)22-15-33-24-6-5-18(23-3-2-4-25(34-23)29(31)36)14-21(24)28(22)35-9-7-27-26(16-35)32-8-10-37-27/h2-6,11-15,26-27,32H,7-10,16H2,1H3,(H2,31,36)/t26-,27?/m1/s1.
What are the key properties of 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide?
6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146676566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).