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

C27H24F2N4O2 — CID 155295590

IUPAC2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol
SMILESOc1cccnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1
InChIInChI=1S/C27H24F2N4O2/c28-18-10-17(11-19(29)13-18)21-14-32-22-4-3-16(26-24(34)2-1-6-31-26)12-20(22)27(21)33-8-5-25-23(15-33)30-7-9-35-25/h1-4,6,10-14,23,25,30,34H,5,7-9,15H2/t23-,25-/m1/s1
InChIKeyOHMFVJFRXWWGCK-ILBGXUMGSA-N
MW474.51 g/mol
LogP4.51
Rot. Bonds3

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

2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol (PubChem CID 155295590) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol.

Molecular Properties

Compound Name2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol
PubChem CID155295590
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol
SMILESOc1cccnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1
InChIInChI=1S/C27H24F2N4O2/c28-18-10-17(11-19(29)13-18)21-14-32-22-4-3-16(26-24(34)2-1-6-31-26)12-20(22)27(21)33-8-5-25-23(15-33)30-7-9-35-25/h1-4,6,10-14,23,25,30,34H,5,7-9,15H2/t23-,25-/m1/s1
InChIKeyOHMFVJFRXWWGCK-ILBGXUMGSA-N
XLogP4.51
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol?
The IUPAC name of 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol (CID 155295590) is 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol.
What is the SMILES notation for 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol?
The canonical SMILES for 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol is Oc1cccnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1.
What is the InChIKey of 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol?
The InChIKey is OHMFVJFRXWWGCK-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c28-18-10-17(11-19(29)13-18)21-14-32-22-4-3-16(26-24(34)2-1-6-31-26)12-20(22)27(21)33-8-5-25-23(15-33)30-7-9-35-25/h1-4,6,10-14,23,25,30,34H,5,7-9,15H2/t23-,25-/m1/s1.
What are the key properties of 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol?
2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol has a molecular weight of 474.51 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-3-ol is sourced from PubChem (CID 155295590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).