[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol

C25H24F5N3O3 — CID 164798823

IUPAC[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol
SMILESC[C@H]1OCc2c1c(N)nc1ccc(C(O)N3CCOC[C@@H]3c3ccc(C(F)(F)C(F)(F)F)cc3)cc21
InChIInChI=1S/C25H24F5N3O3/c1-13-21-18(11-36-13)17-10-15(4-7-19(17)32-22(21)31)23(34)33-8-9-35-12-20(33)14-2-5-16(6-3-14)24(26,27)25(28,29)30/h2-7,10,13,20,23,34H,8-9,11-12H2,1H3,(H2,31,32)/t13-,20-,23?/m1/s1
InChIKeyZJVYATFPFIEIDS-UJNUVIJYSA-N
MW509.48 g/mol
LogP5.13
Rot. Bonds4

About [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol

[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol (PubChem CID 164798823) has the molecular formula C25H24F5N3O3 and a molecular weight of 509.48 g/mol. Its IUPAC name is [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol.

Molecular Properties

Compound Name[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol
PubChem CID164798823
Molecular FormulaC25H24F5N3O3
Molecular Weight509.48 g/mol
Exact Mass509.17
IUPAC Name[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol
SMILESC[C@H]1OCc2c1c(N)nc1ccc(C(O)N3CCOC[C@@H]3c3ccc(C(F)(F)C(F)(F)F)cc3)cc21
InChIInChI=1S/C25H24F5N3O3/c1-13-21-18(11-36-13)17-10-15(4-7-19(17)32-22(21)31)23(34)33-8-9-35-12-20(33)14-2-5-16(6-3-14)24(26,27)25(28,29)30/h2-7,10,13,20,23,34H,8-9,11-12H2,1H3,(H2,31,32)/t13-,20-,23?/m1/s1
InChIKeyZJVYATFPFIEIDS-UJNUVIJYSA-N
XLogP5.13
TPSA80.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol?
The IUPAC name of [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol (CID 164798823) is [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol.
What is the SMILES notation for [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol?
The canonical SMILES for [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol is C[C@H]1OCc2c1c(N)nc1ccc(C(O)N3CCOC[C@@H]3c3ccc(C(F)(F)C(F)(F)F)cc3)cc21.
What is the InChIKey of [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol?
The InChIKey is ZJVYATFPFIEIDS-UJNUVIJYSA-N. The full InChI is InChI=1S/C25H24F5N3O3/c1-13-21-18(11-36-13)17-10-15(4-7-19(17)32-22(21)31)23(34)33-8-9-35-12-20(33)14-2-5-16(6-3-14)24(26,27)25(28,29)30/h2-7,10,13,20,23,34H,8-9,11-12H2,1H3,(H2,31,32)/t13-,20-,23?/m1/s1.
What are the key properties of [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol?
[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol has a molecular weight of 509.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-8-yl]-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanol is sourced from PubChem (CID 164798823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).