3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine

C24H22Cl2FN3O2 — CID 73056806

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)OC2(CC3)CNC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN3O2/c1-13(21-17(25)4-5-18(27)22(21)26)31-20-9-16(10-30-23(20)28)15-3-2-14-6-7-24(11-29-12-24)32-19(14)8-15/h2-5,8-10,13,29H,6-7,11-12H2,1H3,(H2,28,30)/t13-/m1/s1
InChIKeySEWCVDKBOHQEPF-CYBMUJFWSA-N
MW474.36 g/mol
LogP5.58
Rot. Bonds4

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine (PubChem CID 73056806) has the molecular formula C24H22Cl2FN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine
PubChem CID73056806
Molecular FormulaC24H22Cl2FN3O2
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)OC2(CC3)CNC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN3O2/c1-13(21-17(25)4-5-18(27)22(21)26)31-20-9-16(10-30-23(20)28)15-3-2-14-6-7-24(11-29-12-24)32-19(14)8-15/h2-5,8-10,13,29H,6-7,11-12H2,1H3,(H2,28,30)/t13-/m1/s1
InChIKeySEWCVDKBOHQEPF-CYBMUJFWSA-N
XLogP5.58
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine (CID 73056806) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine is C[C@@H](Oc1cc(-c2ccc3c(c2)OC2(CC3)CNC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine?
The InChIKey is SEWCVDKBOHQEPF-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O2/c1-13(21-17(25)4-5-18(27)22(21)26)31-20-9-16(10-30-23(20)28)15-3-2-14-6-7-24(11-29-12-24)32-19(14)8-15/h2-5,8-10,13,29H,6-7,11-12H2,1H3,(H2,28,30)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine has a molecular weight of 474.36 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-spiro[3,4-dihydrochromene-2,3'-azetidine]-7-ylpyridin-2-amine is sourced from PubChem (CID 73056806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).