5-[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]-1,7a-dihydrobenzimidazol-2-one

C30H28FN5O2 — CID 146676565

IUPAC5-[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]-1,7a-dihydrobenzimidazol-2-one
SMILESCc1cc(F)cc(-c2cnc3ccc(C4=CC5=NC(=O)NC5C=C4)cc3c2N2CCC3OCCN[C@@H]3C2)c1
InChIInChI=1S/C30H28FN5O2/c1-17-10-20(12-21(31)11-17)23-15-33-24-4-2-18(19-3-5-25-26(14-19)35-30(37)34-25)13-22(24)29(23)36-8-6-28-27(16-36)32-7-9-38-28/h2-5,10-15,25,27-28,32H,6-9,16H2,1H3,(H,34,37)/t25?,27-,28?/m1/s1
InChIKeyYAGWYOXJYLNEBU-YVVHSEAESA-N
MW509.59 g/mol
LogP4.40
Rot. Bonds3

About 5-[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]-1,7a-dihydrobenzimidazol-2-one

5-[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]-1,7a-dihydrobenzimidazol-2-one (PubChem CID 146676565) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 5-[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]-1,7a-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[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]-1,7a-dihydrobenzimidazol-2-one
PubChem CID146676565
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC Name5-[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]-1,7a-dihydrobenzimidazol-2-one
SMILESCc1cc(F)cc(-c2cnc3ccc(C4=CC5=NC(=O)NC5C=C4)cc3c2N2CCC3OCCN[C@@H]3C2)c1
InChIInChI=1S/C30H28FN5O2/c1-17-10-20(12-21(31)11-17)23-15-33-24-4-2-18(19-3-5-25-26(14-19)35-30(37)34-25)13-22(24)29(23)36-8-6-28-27(16-36)32-7-9-38-28/h2-5,10-15,25,27-28,32H,6-9,16H2,1H3,(H,34,37)/t25?,27-,28?/m1/s1
InChIKeyYAGWYOXJYLNEBU-YVVHSEAESA-N
XLogP4.40
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[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]-1,7a-dihydrobenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-1,7a-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[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]-1,7a-dihydrobenzimidazol-2-one (CID 146676565) is 5-[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]-1,7a-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[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]-1,7a-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[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]-1,7a-dihydrobenzimidazol-2-one is Cc1cc(F)cc(-c2cnc3ccc(C4=CC5=NC(=O)NC5C=C4)cc3c2N2CCC3OCCN[C@@H]3C2)c1.
What is the InChIKey of 5-[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]-1,7a-dihydrobenzimidazol-2-one?
The InChIKey is YAGWYOXJYLNEBU-YVVHSEAESA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-17-10-20(12-21(31)11-17)23-15-33-24-4-2-18(19-3-5-25-26(14-19)35-30(37)34-25)13-22(24)29(23)36-8-6-28-27(16-36)32-7-9-38-28/h2-5,10-15,25,27-28,32H,6-9,16H2,1H3,(H,34,37)/t25?,27-,28?/m1/s1.
What are the key properties of 5-[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]-1,7a-dihydrobenzimidazol-2-one?
5-[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]-1,7a-dihydrobenzimidazol-2-one has a molecular weight of 509.59 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-1,7a-dihydrobenzimidazol-2-one is sourced from PubChem (CID 146676565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).