(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

C30H39FN2O — CID 146786168

IUPAC(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESCCC1CN(CCOc2ccc([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)cc2)C1
InChIInChI=1S/C30H39FN2O/c1-5-22-18-32(19-22)14-15-34-25-12-10-23(11-13-25)29-28-17-24-8-6-7-9-26(24)27(28)16-21(2)33(29)20-30(3,4)31/h6-13,21-22,29H,5,14-20H2,1-4H3/t21-,29-/m1/s1
InChIKeyRUXJTHVLONQOLF-ONOMSOESSA-N
MW462.65 g/mol
LogP6.30
Rot. Bonds8

About (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (PubChem CID 146786168) has the molecular formula C30H39FN2O and a molecular weight of 462.65 g/mol. Its IUPAC name is (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
PubChem CID146786168
Molecular FormulaC30H39FN2O
Molecular Weight462.65 g/mol
Exact Mass462.30
IUPAC Name(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESCCC1CN(CCOc2ccc([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)cc2)C1
InChIInChI=1S/C30H39FN2O/c1-5-22-18-32(19-22)14-15-34-25-12-10-23(11-13-25)29-28-17-24-8-6-7-9-26(24)27(28)16-21(2)33(29)20-30(3,4)31/h6-13,21-22,29H,5,14-20H2,1-4H3/t21-,29-/m1/s1
InChIKeyRUXJTHVLONQOLF-ONOMSOESSA-N
XLogP6.30
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The IUPAC name of (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (CID 146786168) is (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The canonical SMILES for (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is CCC1CN(CCOc2ccc([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)cc2)C1.
What is the InChIKey of (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The InChIKey is RUXJTHVLONQOLF-ONOMSOESSA-N. The full InChI is InChI=1S/C30H39FN2O/c1-5-22-18-32(19-22)14-15-34-25-12-10-23(11-13-25)29-28-17-24-8-6-7-9-26(24)27(28)16-21(2)33(29)20-30(3,4)31/h6-13,21-22,29H,5,14-20H2,1-4H3/t21-,29-/m1/s1.
What are the key properties of (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine has a molecular weight of 462.65 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 146786168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).