2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

C23H21ClFN3O2 — CID 155127499

IUPAC2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESCC(Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CC2C[C@@H]1CN2
InChIInChI=1S/C23H21ClFN3O2/c1-13(23(29)28-12-15-9-16(28)11-27-15)30-17-3-5-20-18(6-7-26-22(20)10-17)19-4-2-14(25)8-21(19)24/h2-8,10,13,15-16,27H,9,11-12H2,1H3/t13?,15?,16-/m1/s1
InChIKeyCUBGABWDUZANGU-AVVWSFFYSA-N
MW425.89 g/mol
LogP4.03
Rot. Bonds4

About 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 155127499) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
PubChem CID155127499
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Name2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESCC(Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CC2C[C@@H]1CN2
InChIInChI=1S/C23H21ClFN3O2/c1-13(23(29)28-12-15-9-16(28)11-27-15)30-17-3-5-20-18(6-7-26-22(20)10-17)19-4-2-14(25)8-21(19)24/h2-8,10,13,15-16,27H,9,11-12H2,1H3/t13?,15?,16-/m1/s1
InChIKeyCUBGABWDUZANGU-AVVWSFFYSA-N
XLogP4.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 155127499) is 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.
What is the SMILES notation for 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The canonical SMILES for 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is CC(Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CC2C[C@@H]1CN2.
What is the InChIKey of 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The InChIKey is CUBGABWDUZANGU-AVVWSFFYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-13(23(29)28-12-15-9-16(28)11-27-15)30-17-3-5-20-18(6-7-26-22(20)10-17)19-4-2-14(25)8-21(19)24/h2-8,10,13,15-16,27H,9,11-12H2,1H3/t13?,15?,16-/m1/s1.
What are the key properties of 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 425.89 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 155127499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).