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

C27H28FN3O2 — CID 70830338

IUPACN-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CC1CCCCC1)-c1ccc(F)cc1CC2
InChIInChI=1S/C27H28FN3O2/c28-20-9-12-22-19(16-20)8-13-23-26(22)29-24(14-17-4-2-1-3-5-17)27(30-23)31-25(33)15-18-6-10-21(32)11-7-18/h6-7,9-12,16-17,32H,1-5,8,13-15H2,(H,30,31,33)
InChIKeyJTBMMPVRBYSHMV-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.39
Rot. Bonds5

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

N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide (PubChem CID 70830338) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
PubChem CID70830338
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC NameN-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CC1CCCCC1)-c1ccc(F)cc1CC2
InChIInChI=1S/C27H28FN3O2/c28-20-9-12-22-19(16-20)8-13-23-26(22)29-24(14-17-4-2-1-3-5-17)27(30-23)31-25(33)15-18-6-10-21(32)11-7-18/h6-7,9-12,16-17,32H,1-5,8,13-15H2,(H,30,31,33)
InChIKeyJTBMMPVRBYSHMV-UHFFFAOYSA-N
XLogP5.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide (CID 70830338) is N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide is O=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CC1CCCCC1)-c1ccc(F)cc1CC2.
What is the InChIKey of N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The InChIKey is JTBMMPVRBYSHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-20-9-12-22-19(16-20)8-13-23-26(22)29-24(14-17-4-2-1-3-5-17)27(30-23)31-25(33)15-18-6-10-21(32)11-7-18/h6-7,9-12,16-17,32H,1-5,8,13-15H2,(H,30,31,33).
What are the key properties of N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 445.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 70830338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).