(2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C28H24F2N4O — CID 67982926

IUPAC(2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1ccc(-c2ccccc2)c(C(=O)N2CCC3CN(c4cnc5cccc(F)c5n4)[C@@H]3C2)c1F
InChIInChI=1S/C28H24F2N4O/c1-17-10-11-20(18-6-3-2-4-7-18)25(26(17)30)28(35)33-13-12-19-15-34(23(19)16-33)24-14-31-22-9-5-8-21(29)27(22)32-24/h2-11,14,19,23H,12-13,15-16H2,1H3/t19?,23-/m1/s1
InChIKeyRYQKANDIZJZJNJ-LEQGEALCSA-N
MW470.52 g/mol
LogP5.23
Rot. Bonds3

About (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

(2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 67982926) has the molecular formula C28H24F2N4O and a molecular weight of 470.52 g/mol. Its IUPAC name is (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID67982926
Molecular FormulaC28H24F2N4O
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name(2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1ccc(-c2ccccc2)c(C(=O)N2CCC3CN(c4cnc5cccc(F)c5n4)[C@@H]3C2)c1F
InChIInChI=1S/C28H24F2N4O/c1-17-10-11-20(18-6-3-2-4-7-18)25(26(17)30)28(35)33-13-12-19-15-34(23(19)16-33)24-14-31-22-9-5-8-21(29)27(22)32-24/h2-11,14,19,23H,12-13,15-16H2,1H3/t19?,23-/m1/s1
InChIKeyRYQKANDIZJZJNJ-LEQGEALCSA-N
XLogP5.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 67982926) is (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is Cc1ccc(-c2ccccc2)c(C(=O)N2CCC3CN(c4cnc5cccc(F)c5n4)[C@@H]3C2)c1F.
What is the InChIKey of (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is RYQKANDIZJZJNJ-LEQGEALCSA-N. The full InChI is InChI=1S/C28H24F2N4O/c1-17-10-11-20(18-6-3-2-4-7-18)25(26(17)30)28(35)33-13-12-19-15-34(23(19)16-33)24-14-31-22-9-5-8-21(29)27(22)32-24/h2-11,14,19,23H,12-13,15-16H2,1H3/t19?,23-/m1/s1.
What are the key properties of (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
(2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 470.52 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methyl-6-phenylphenyl)-[(1S)-8-(8-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 67982926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).