3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one

C27H28FN3O6 — CID 78121968

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one
SMILESCOc1ccc2ccc(F)c(C(O)CN3CCC4CN(c5ccc6c(c5)OCCO6)C(=O)OC4C3)c2n1
InChIInChI=1S/C27H28FN3O6/c1-34-24-7-3-16-2-5-19(28)25(26(16)29-24)20(32)14-30-9-8-17-13-31(27(33)37-23(17)15-30)18-4-6-21-22(12-18)36-11-10-35-21/h2-7,12,17,20,23,32H,8-11,13-15H2,1H3
InChIKeyAPLZRENRXBUHEJ-UHFFFAOYSA-N
MW509.53 g/mol
LogP3.53
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one (PubChem CID 78121968) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one
PubChem CID78121968
Molecular FormulaC27H28FN3O6
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one
SMILESCOc1ccc2ccc(F)c(C(O)CN3CCC4CN(c5ccc6c(c5)OCCO6)C(=O)OC4C3)c2n1
InChIInChI=1S/C27H28FN3O6/c1-34-24-7-3-16-2-5-19(28)25(26(16)29-24)20(32)14-30-9-8-17-13-31(27(33)37-23(17)15-30)18-4-6-21-22(12-18)36-11-10-35-21/h2-7,12,17,20,23,32H,8-11,13-15H2,1H3
InChIKeyAPLZRENRXBUHEJ-UHFFFAOYSA-N
XLogP3.53
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one with MolForge

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Related Compounds

(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5S)-5-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-5-hydroxypentyl]-1,3-oxazolidin-2-one
CID 66737678
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-[(7-fluoro-2-methoxyquinolin-8-yl)methoxy]propyl]-1,3-oxazolidin-2-one
CID 66736990
(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5R)-5-hydroxy-5-(6-methoxy-1,5-naphthyridin-4-yl)pentyl]-1,3-oxazolidin-2-one
CID 66737018
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[[(3S)-3-hydroxy-3-(6-methoxy-1,5-naphthyridin-4-yl)propyl]amino]methyl]-1,3-oxazolidin-2-one
CID 66736510
(3S)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-hydroxy-3-(6-methoxy-1,5-naphthyridin-4-yl)propanamide
CID 66736308
5-[(1S)-1-amino-3-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methylamino]propyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one
CID 66736522
(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1R)-1-hydroxy-5-(6-methoxy-1,5-naphthyridin-4-yl)pentyl]-1,3-oxazolidin-2-one
CID 68599552
7-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one
CID 78121950
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1R)-1-hydroxy-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl-methylamino]ethyl]-1,3-oxazolidin-2-one
CID 66737783
(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 25095671
(5S)-5-[(5R)-5-amino-5-(6-methoxy-1,5-naphthyridin-4-yl)pentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazolidin-2-one
CID 66736309
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one
CID 68602022

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one (CID 78121968) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one is COc1ccc2ccc(F)c(C(O)CN3CCC4CN(c5ccc6c(c5)OCCO6)C(=O)OC4C3)c2n1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one?
The InChIKey is APLZRENRXBUHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O6/c1-34-24-7-3-16-2-5-19(28)25(26(16)29-24)20(32)14-30-9-8-17-13-31(27(33)37-23(17)15-30)18-4-6-21-22(12-18)36-11-10-35-21/h2-7,12,17,20,23,32H,8-11,13-15H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one has a molecular weight of 509.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-4,4a,5,6,8,8a-hexahydropyrido[4,3-e][1,3]oxazin-2-one is sourced from PubChem (CID 78121968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).