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

C28H30FN3O2 — CID 143000512

IUPACN-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(F)cc3)c(CC3CCCCC3)nc1-2
InChIInChI=1S/C28H30FN3O2/c1-34-22-12-13-23-20(17-22)9-14-24-27(23)30-25(15-18-5-3-2-4-6-18)28(31-24)32-26(33)16-19-7-10-21(29)11-8-19/h7-8,10-13,17-18H,2-6,9,14-16H2,1H3,(H,31,32,33)
InChIKeyIWJIJMQHYPMCDZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.69
Rot. Bonds6

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

N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 143000512) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
PubChem CID143000512
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC NameN-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(F)cc3)c(CC3CCCCC3)nc1-2
InChIInChI=1S/C28H30FN3O2/c1-34-22-12-13-23-20(17-22)9-14-24-27(23)30-25(15-18-5-3-2-4-6-18)28(31-24)32-26(33)16-19-7-10-21(29)11-8-19/h7-8,10-13,17-18H,2-6,9,14-16H2,1H3,(H,31,32,33)
InChIKeyIWJIJMQHYPMCDZ-UHFFFAOYSA-N
XLogP5.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide (CID 143000512) is N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide is COc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(F)cc3)c(CC3CCCCC3)nc1-2.
What is the InChIKey of N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is IWJIJMQHYPMCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-34-22-12-13-23-20(17-22)9-14-24-27(23)30-25(15-18-5-3-2-4-6-18)28(31-24)32-26(33)16-19-7-10-21(29)11-8-19/h7-8,10-13,17-18H,2-6,9,14-16H2,1H3,(H,31,32,33).
What are the key properties of N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide?
N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 459.57 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 143000512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).