US8865911, 46b Isomer 2

C22H21ClFN3O2 — CID 57386154

IUPAC—
SMILESCC1=NC2(CC3(CCCOC3)Oc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N
InChIInChI=1S/C22H21ClFN3O2/c1-13-20(25)27-22(26-13)11-21(7-2-8-28-12-21)29-19-6-4-14(9-16(19)22)15-3-5-18(24)17(23)10-15/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,25,27)
InChIKeyAMESWUXBYLEHJV-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.46
Rot. Bonds1

About US8865911, 46b Isomer 2

US8865911, 46b Isomer 2 (PubChem CID 57386154) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol.

Molecular Properties

Compound NameUS8865911, 46b Isomer 2
PubChem CID57386154
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name—
SMILESCC1=NC2(CC3(CCCOC3)Oc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N
InChIInChI=1S/C22H21ClFN3O2/c1-13-20(25)27-22(26-13)11-21(7-2-8-28-12-21)29-19-6-4-14(9-16(19)22)15-3-5-18(24)17(23)10-15/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,25,27)
InChIKeyAMESWUXBYLEHJV-UHFFFAOYSA-N
XLogP4.46
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 58423763
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CID 91574227
CID 58424026
CID 58424026
CID 58424418
CID 58424418
CID 58424819
CID 58424819
CID 70239857
CID 70239857
CID 58424135
CID 58424135
CID 159743244
CID 159743244
CID 71077829
CID 71077829
CID 58424436
CID 58424436
CID 58423868
CID 58423868

Frequently Asked Questions

What is the IUPAC name of US8865911, 46b Isomer 2?
The IUPAC name of US8865911, 46b Isomer 2 (CID 57386154) is not available.
What is the SMILES notation for US8865911, 46b Isomer 2?
The canonical SMILES for US8865911, 46b Isomer 2 is CC1=NC2(CC3(CCCOC3)Oc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N.
What is the InChIKey of US8865911, 46b Isomer 2?
The InChIKey is AMESWUXBYLEHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-13-20(25)27-22(26-13)11-21(7-2-8-28-12-21)29-19-6-4-14(9-16(19)22)15-3-5-18(24)17(23)10-15/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,25,27).
What are the key properties of US8865911, 46b Isomer 2?
US8865911, 46b Isomer 2 has a molecular weight of 413.88 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US8865911, 46b Isomer 2 is sourced from PubChem (CID 57386154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).