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]-4-chloropyridin-3-amine

C27H24ClF2N5O — CID 146676623

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]-4-chloropyridin-3-amine
SMILESNc1c(Cl)ccnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1
InChIInChI=1S/C27H24ClF2N5O/c28-21-3-5-33-26(25(21)31)15-1-2-22-19(11-15)27(35-7-4-24-23(14-35)32-6-8-36-24)20(13-34-22)16-9-17(29)12-18(30)10-16/h1-3,5,9-13,23-24,32H,4,6-8,14,31H2/t23-,24-/m1/s1
InChIKeyZTOYYPUGFPSWJY-DNQXCXABSA-N
MW507.97 g/mol
LogP5.04
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]-4-chloropyridin-3-amine

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]-4-chloropyridin-3-amine (PubChem CID 146676623) has the molecular formula C27H24ClF2N5O and a molecular weight of 507.97 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]-4-chloropyridin-3-amine.

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]-4-chloropyridin-3-amine
PubChem CID146676623
Molecular FormulaC27H24ClF2N5O
Molecular Weight507.97 g/mol
Exact Mass507.16
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]-4-chloropyridin-3-amine
SMILESNc1c(Cl)ccnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1
InChIInChI=1S/C27H24ClF2N5O/c28-21-3-5-33-26(25(21)31)15-1-2-22-19(11-15)27(35-7-4-24-23(14-35)32-6-8-36-24)20(13-34-22)16-9-17(29)12-18(30)10-16/h1-3,5,9-13,23-24,32H,4,6-8,14,31H2/t23-,24-/m1/s1
InChIKeyZTOYYPUGFPSWJY-DNQXCXABSA-N
XLogP5.04
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.04
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]-4-chloropyridin-3-amine 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]-4-chloropyridin-3-amine?
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]-4-chloropyridin-3-amine (CID 146676623) 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]-4-chloropyridin-3-amine.
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]-4-chloropyridin-3-amine?
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]-4-chloropyridin-3-amine is Nc1c(Cl)ccnc1-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]-4-chloropyridin-3-amine?
The InChIKey is ZTOYYPUGFPSWJY-DNQXCXABSA-N. The full InChI is InChI=1S/C27H24ClF2N5O/c28-21-3-5-33-26(25(21)31)15-1-2-22-19(11-15)27(35-7-4-24-23(14-35)32-6-8-36-24)20(13-34-22)16-9-17(29)12-18(30)10-16/h1-3,5,9-13,23-24,32H,4,6-8,14,31H2/t23-,24-/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]-4-chloropyridin-3-amine?
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]-4-chloropyridin-3-amine has a molecular weight of 507.97 g/mol, XLogP of 5.04, 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]-4-chloropyridin-3-amine is sourced from PubChem (CID 146676623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).