2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine

C28H28FN5O — CID 139299815

IUPAC2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine
SMILESCc1ccnc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CC[C@@H]5NCCO[C@H]5C4)c3c2)c1N
InChIInChI=1S/C28H28FN5O/c1-17-7-9-32-27(26(17)30)19-5-6-23-21(14-19)28(22(15-33-23)18-3-2-4-20(29)13-18)34-11-8-24-25(16-34)35-12-10-31-24/h2-7,9,13-15,24-25,31H,8,10-12,16,30H2,1H3/t24-,25-/m0/s1
InChIKeyYDJBVXHMFAVHOG-DQEYMECFSA-N
MW469.56 g/mol
LogP4.56
Rot. Bonds3

About 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine

2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine (PubChem CID 139299815) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine.

Molecular Properties

Compound Name2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine
PubChem CID139299815
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine
SMILESCc1ccnc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CC[C@@H]5NCCO[C@H]5C4)c3c2)c1N
InChIInChI=1S/C28H28FN5O/c1-17-7-9-32-27(26(17)30)19-5-6-23-21(14-19)28(22(15-33-23)18-3-2-4-20(29)13-18)34-11-8-24-25(16-34)35-12-10-31-24/h2-7,9,13-15,24-25,31H,8,10-12,16,30H2,1H3/t24-,25-/m0/s1
InChIKeyYDJBVXHMFAVHOG-DQEYMECFSA-N
XLogP4.56
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine?
The IUPAC name of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine (CID 139299815) is 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine.
What is the SMILES notation for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine?
The canonical SMILES for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine is Cc1ccnc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CC[C@@H]5NCCO[C@H]5C4)c3c2)c1N.
What is the InChIKey of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine?
The InChIKey is YDJBVXHMFAVHOG-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-17-7-9-32-27(26(17)30)19-5-6-23-21(14-19)28(22(15-33-23)18-3-2-4-20(29)13-18)34-11-8-24-25(16-34)35-12-10-31-24/h2-7,9,13-15,24-25,31H,8,10-12,16,30H2,1H3/t24-,25-/m0/s1.
What are the key properties of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine?
2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine has a molecular weight of 469.56 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine is sourced from PubChem (CID 139299815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).