7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one

C28H28FN5O3 — CID 58575359

IUPAC7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1C[C@@H]3C[C@H]1CN3c1cccc(F)c1)[nH]c(=O)c1cnc(C3CCOCC3)n12
InChIInChI=1S/C28H28FN5O3/c1-16-9-24-23(31-27(35)25-13-30-26(34(24)25)17-5-7-37-8-6-17)12-22(16)28(36)33-15-20-11-21(33)14-32(20)19-4-2-3-18(29)10-19/h2-4,9-10,12-13,17,20-21H,5-8,11,14-15H2,1H3,(H,31,35)/t20-,21-/m0/s1
InChIKeyFOAYNUZWMAKGNU-SFTDATJTSA-N
MW501.56 g/mol
LogP3.62
Rot. Bonds3

About 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one

7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one (PubChem CID 58575359) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
PubChem CID58575359
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1C[C@@H]3C[C@H]1CN3c1cccc(F)c1)[nH]c(=O)c1cnc(C3CCOCC3)n12
InChIInChI=1S/C28H28FN5O3/c1-16-9-24-23(31-27(35)25-13-30-26(34(24)25)17-5-7-37-8-6-17)12-22(16)28(36)33-15-20-11-21(33)14-32(20)19-4-2-3-18(29)10-19/h2-4,9-10,12-13,17,20-21H,5-8,11,14-15H2,1H3,(H,31,35)/t20-,21-/m0/s1
InChIKeyFOAYNUZWMAKGNU-SFTDATJTSA-N
XLogP3.62
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one?
The IUPAC name of 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one (CID 58575359) is 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one.
What is the SMILES notation for 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one?
The canonical SMILES for 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one is Cc1cc2c(cc1C(=O)N1C[C@@H]3C[C@H]1CN3c1cccc(F)c1)[nH]c(=O)c1cnc(C3CCOCC3)n12.
What is the InChIKey of 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one?
The InChIKey is FOAYNUZWMAKGNU-SFTDATJTSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-16-9-24-23(31-27(35)25-13-30-26(34(24)25)17-5-7-37-8-6-17)12-22(16)28(36)33-15-20-11-21(33)14-32(20)19-4-2-3-18(29)10-19/h2-4,9-10,12-13,17,20-21H,5-8,11,14-15H2,1H3,(H,31,35)/t20-,21-/m0/s1.
What are the key properties of 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one?
7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one has a molecular weight of 501.56 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one is sourced from PubChem (CID 58575359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).