N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide

C29H27N3O3 — CID 123507787

IUPACN-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2c(nc1C(O)c1ccccc1)-c1ccc(CO)cc1CC2
InChIInChI=1S/C29H27N3O3/c33-18-20-11-14-23-22(17-20)13-15-24-26(23)32-27(28(35)21-9-5-2-6-10-21)29(30-24)31-25(34)16-12-19-7-3-1-4-8-19/h1-11,14,17,28,33,35H,12-13,15-16,18H2,(H,30,31,34)
InChIKeyBRVQGXKDSIIRJK-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.39
Rot. Bonds7

About N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide

N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide (PubChem CID 123507787) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
PubChem CID123507787
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC NameN-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2c(nc1C(O)c1ccccc1)-c1ccc(CO)cc1CC2
InChIInChI=1S/C29H27N3O3/c33-18-20-11-14-23-22(17-20)13-15-24-26(23)32-27(28(35)21-9-5-2-6-10-21)29(30-24)31-25(34)16-12-19-7-3-1-4-8-19/h1-11,14,17,28,33,35H,12-13,15-16,18H2,(H,30,31,34)
InChIKeyBRVQGXKDSIIRJK-UHFFFAOYSA-N
XLogP4.39
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
CID 136625361
N-[8-(hydroxymethyl)-2-(2-phenylethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-naphthalen-2-ylacetamide;N-[8-(hydroxymethyl)-2-(2-phenylethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-phenylacetamide;N-[8-(hydroxymethyl)-2-(2-phenylethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-4-phenylbutanamide;N-[8-(hydroxymethyl)-2-(2-phenylethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
CID 157118513
N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 137093462
N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-naphthalen-2-ylacetamide;N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-phenylacetamide;N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-4-phenylbutanamide;N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
CID 159043179
2-(4-bromophenyl)-N-[8-fluoro-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide;2-(4-chlorophenyl)-N-[8-fluoro-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide;N-[8-fluoro-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide;N-[8-fluoro-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
CID 158392946
N-[2-benzyl-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-chlorophenyl)acetamide
CID 123426172
N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-naphthalen-2-ylacetamide
CID 123309857
N-[2-ethyl-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide
CID 123953975
N-[8-hydroxy-2-(2-methylprop-1-enyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-4-phenylbutanamide
CID 136625402
N-[8-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide
CID 140639380
N-[8-hydroxy-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-4-phenylbutanamide
CID 137158320
N-[2-[(Z)-1-methylsulfanylprop-1-enyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
CID 143000956

Frequently Asked Questions

What is the IUPAC name of N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide?
The IUPAC name of N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide (CID 123507787) is N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nc2c(nc1C(O)c1ccccc1)-c1ccc(CO)cc1CC2.
What is the InChIKey of N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide?
The InChIKey is BRVQGXKDSIIRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c33-18-20-11-14-23-22(17-20)13-15-24-26(23)32-27(28(35)21-9-5-2-6-10-21)29(30-24)31-25(34)16-12-19-7-3-1-4-8-19/h1-11,14,17,28,33,35H,12-13,15-16,18H2,(H,30,31,34).
What are the key properties of N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide?
N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide has a molecular weight of 465.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(hydroxymethyl)-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 123507787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).