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

C31H32ClN3O2 — CID 136625172

IUPACN-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1nc2c(nc1CC13CC4CC(CC(C4)C1)C3)-c1ccc(O)cc1CC2
InChIInChI=1S/C31H32ClN3O2/c32-23-4-1-18(2-5-23)12-28(37)35-30-27(17-31-14-19-9-20(15-31)11-21(10-19)16-31)33-29-25-7-6-24(36)13-22(25)3-8-26(29)34-30/h1-2,4-7,13,19-21,36H,3,8-12,14-17H2,(H,34,35,37)
InChIKeyCOGVRPIYEAWOST-UHFFFAOYSA-N
MW514.07 g/mol
LogP6.54
Rot. Bonds5

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

N-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide (PubChem CID 136625172) has the molecular formula C31H32ClN3O2 and a molecular weight of 514.07 g/mol. Its IUPAC name is N-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide
PubChem CID136625172
Molecular FormulaC31H32ClN3O2
Molecular Weight514.07 g/mol
Exact Mass513.22
IUPAC NameN-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1nc2c(nc1CC13CC4CC(CC(C4)C1)C3)-c1ccc(O)cc1CC2
InChIInChI=1S/C31H32ClN3O2/c32-23-4-1-18(2-5-23)12-28(37)35-30-27(17-31-14-19-9-20(15-31)11-21(10-19)16-31)33-29-25-7-6-24(36)13-22(25)3-8-26(29)34-30/h1-2,4-7,13,19-21,36H,3,8-12,14-17H2,(H,34,35,37)
InChIKeyCOGVRPIYEAWOST-UHFFFAOYSA-N
XLogP6.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 56.54
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-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide (CID 136625172) is N-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)Nc1nc2c(nc1CC13CC4CC(CC(C4)C1)C3)-c1ccc(O)cc1CC2.
What is the InChIKey of N-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide?
The InChIKey is COGVRPIYEAWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O2/c32-23-4-1-18(2-5-23)12-28(37)35-30-27(17-31-14-19-9-20(15-31)11-21(10-19)16-31)33-29-25-7-6-24(36)13-22(25)3-8-26(29)34-30/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-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide?
N-[2-(1-adamantylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide has a molecular weight of 514.07 g/mol, XLogP of 6.54, 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-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 136625172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).