1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine

C22H27FN2O — CID 59777695

IUPAC1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
SMILESCCc1ccc2c(c1)[C@H]1O[C@@H](CNC)CC[C@H]1[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C22H27FN2O/c1-3-14-4-11-20-19(12-14)22-18(10-9-17(26-22)13-24-2)21(25-20)15-5-7-16(23)8-6-15/h4-8,11-12,17-18,21-22,24-25H,3,9-10,13H2,1-2H3/t17-,18+,21+,22+/m1/s1
InChIKeyQETAXEDOWJAYIT-KSCDAYEDSA-N
MW354.47 g/mol
LogP4.61
Rot. Bonds4

About 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine

1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine (PubChem CID 59777695) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
PubChem CID59777695
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
SMILESCCc1ccc2c(c1)[C@H]1O[C@@H](CNC)CC[C@H]1[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C22H27FN2O/c1-3-14-4-11-20-19(12-14)22-18(10-9-17(26-22)13-24-2)21(25-20)15-5-7-16(23)8-6-15/h4-8,11-12,17-18,21-22,24-25H,3,9-10,13H2,1-2H3/t17-,18+,21+,22+/m1/s1
InChIKeyQETAXEDOWJAYIT-KSCDAYEDSA-N
XLogP4.61
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine (CID 59777695) is 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine is CCc1ccc2c(c1)[C@H]1O[C@@H](CNC)CC[C@H]1[C@H](c1ccc(F)cc1)N2.
What is the InChIKey of 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The InChIKey is QETAXEDOWJAYIT-KSCDAYEDSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-3-14-4-11-20-19(12-14)22-18(10-9-17(26-22)13-24-2)21(25-20)15-5-7-16(23)8-6-15/h4-8,11-12,17-18,21-22,24-25H,3,9-10,13H2,1-2H3/t17-,18+,21+,22+/m1/s1.
What are the key properties of 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine has a molecular weight of 354.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 59777695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).