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

C27H24F5N3O2 — CID 123742818

IUPACN-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc2c(nc1CC1CCCC1)-c1ccc(CO)cc1CC2
InChIInChI=1S/C27H24F5N3O2/c28-21-17(22(29)24(31)25(32)23(21)30)11-20(37)35-27-19(10-13-3-1-2-4-13)33-26-16-7-5-14(12-36)9-15(16)6-8-18(26)34-27/h5,7,9,13,36H,1-4,6,8,10-12H2,(H,34,35,37)
InChIKeyLJUCYKQPWFTIJS-UHFFFAOYSA-N
MW517.50 g/mol
LogP5.34
Rot. Bonds6

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

N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 123742818) has the molecular formula C27H24F5N3O2 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID123742818
Molecular FormulaC27H24F5N3O2
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC NameN-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc2c(nc1CC1CCCC1)-c1ccc(CO)cc1CC2
InChIInChI=1S/C27H24F5N3O2/c28-21-17(22(29)24(31)25(32)23(21)30)11-20(37)35-27-19(10-13-3-1-2-4-13)33-26-16-7-5-14(12-36)9-15(16)6-8-18(26)34-27/h5,7,9,13,36H,1-4,6,8,10-12H2,(H,34,35,37)
InChIKeyLJUCYKQPWFTIJS-UHFFFAOYSA-N
XLogP5.34
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 123742818) is N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc2c(nc1CC1CCCC1)-c1ccc(CO)cc1CC2.
What is the InChIKey of N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is LJUCYKQPWFTIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3O2/c28-21-17(22(29)24(31)25(32)23(21)30)11-20(37)35-27-19(10-13-3-1-2-4-13)33-26-16-7-5-14(12-36)9-15(16)6-8-18(26)34-27/h5,7,9,13,36H,1-4,6,8,10-12H2,(H,34,35,37).
What are the key properties of N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 517.50 g/mol, XLogP of 5.34, 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-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 123742818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).