N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide

C31H32FN3O2 — CID 123592091

IUPACN-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CC13CC4CC(CC(C4)C1)C3)-c1ccc(F)cc1CC2
InChIInChI=1S/C31H32FN3O2/c32-23-4-7-25-22(13-23)3-8-26-29(25)33-27(17-31-14-19-9-20(15-31)11-21(10-19)16-31)30(34-26)35-28(37)12-18-1-5-24(36)6-2-18/h1-2,4-7,13,19-21,36H,3,8-12,14-17H2,(H,34,35,37)
InChIKeyHAKLJVXCDJGOBX-UHFFFAOYSA-N
MW497.61 g/mol
LogP6.03
Rot. Bonds5

About N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide

N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide (PubChem CID 123592091) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
PubChem CID123592091
Molecular FormulaC31H32FN3O2
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC NameN-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CC13CC4CC(CC(C4)C1)C3)-c1ccc(F)cc1CC2
InChIInChI=1S/C31H32FN3O2/c32-23-4-7-25-22(13-23)3-8-26-29(25)33-27(17-31-14-19-9-20(15-31)11-21(10-19)16-31)30(34-26)35-28(37)12-18-1-5-24(36)6-2-18/h1-2,4-7,13,19-21,36H,3,8-12,14-17H2,(H,34,35,37)
InChIKeyHAKLJVXCDJGOBX-UHFFFAOYSA-N
XLogP6.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide (CID 123592091) is N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide is O=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CC13CC4CC(CC(C4)C1)C3)-c1ccc(F)cc1CC2.
What is the InChIKey of N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The InChIKey is HAKLJVXCDJGOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O2/c32-23-4-7-25-22(13-23)3-8-26-29(25)33-27(17-31-14-19-9-20(15-31)11-21(10-19)16-31)30(34-26)35-28(37)12-18-1-5-24(36)6-2-18/h1-2,4-7,13,19-21,36H,3,8-12,14-17H2,(H,34,35,37).
What are the key properties of N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 497.61 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 123592091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).