N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide

C27H28FN3O2 — CID 123742162

IUPACN-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1nc2c(nc1CC1CCCC1)-c1ccc(CO)cc1CC2
InChIInChI=1S/C27H28FN3O2/c28-21-9-5-18(6-10-21)15-25(33)31-27-24(14-17-3-1-2-4-17)29-26-22-11-7-19(16-32)13-20(22)8-12-23(26)30-27/h5-7,9-11,13,17,32H,1-4,8,12,14-16H2,(H,30,31,33)
InChIKeyZOHUMQSQTVIRCK-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.79
Rot. Bonds6

About N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide

N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 123742162) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
PubChem CID123742162
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC NameN-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1nc2c(nc1CC1CCCC1)-c1ccc(CO)cc1CC2
InChIInChI=1S/C27H28FN3O2/c28-21-9-5-18(6-10-21)15-25(33)31-27-24(14-17-3-1-2-4-17)29-26-22-11-7-19(16-32)13-20(22)8-12-23(26)30-27/h5-7,9-11,13,17,32H,1-4,8,12,14-16H2,(H,30,31,33)
InChIKeyZOHUMQSQTVIRCK-UHFFFAOYSA-N
XLogP4.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide (CID 123742162) is N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1nc2c(nc1CC1CCCC1)-c1ccc(CO)cc1CC2.
What is the InChIKey of N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is ZOHUMQSQTVIRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-21-9-5-18(6-10-21)15-25(33)31-27-24(14-17-3-1-2-4-17)29-26-22-11-7-19(16-32)13-20(22)8-12-23(26)30-27/h5-7,9-11,13,17,32H,1-4,8,12,14-16H2,(H,30,31,33).
What are the key properties of N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide?
N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 445.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 123742162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).