(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

C29H36F2N2O — CID 158274601

IUPAC(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESCCCN1CC(Oc2ccc([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)cc2F)C1
InChIInChI=1S/C29H36F2N2O/c1-5-12-32-16-22(17-32)34-27-11-10-21(15-26(27)30)28-25-14-20-8-6-7-9-23(20)24(25)13-19(2)33(28)18-29(3,4)31/h6-11,15,19,22,28H,5,12-14,16-18H2,1-4H3/t19-,28-/m1/s1
InChIKeySEQCKQCTJQYPRP-WHLCRQNOSA-N
MW466.62 g/mol
LogP6.19
Rot. Bonds7

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

(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (PubChem CID 158274601) has the molecular formula C29H36F2N2O and a molecular weight of 466.62 g/mol. Its IUPAC name is (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
PubChem CID158274601
Molecular FormulaC29H36F2N2O
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESCCCN1CC(Oc2ccc([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)cc2F)C1
InChIInChI=1S/C29H36F2N2O/c1-5-12-32-16-22(17-32)34-27-11-10-21(15-26(27)30)28-25-14-20-8-6-7-9-23(20)24(25)13-19(2)33(28)18-29(3,4)31/h6-11,15,19,22,28H,5,12-14,16-18H2,1-4H3/t19-,28-/m1/s1
InChIKeySEQCKQCTJQYPRP-WHLCRQNOSA-N
XLogP6.19
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The IUPAC name of (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (CID 158274601) is (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The canonical SMILES for (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is CCCN1CC(Oc2ccc([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)cc2F)C1.
What is the InChIKey of (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The InChIKey is SEQCKQCTJQYPRP-WHLCRQNOSA-N. The full InChI is InChI=1S/C29H36F2N2O/c1-5-12-32-16-22(17-32)34-27-11-10-21(15-26(27)30)28-25-14-20-8-6-7-9-23(20)24(25)13-19(2)33(28)18-29(3,4)31/h6-11,15,19,22,28H,5,12-14,16-18H2,1-4H3/t19-,28-/m1/s1.
What are the key properties of (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine has a molecular weight of 466.62 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 158274601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).