[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone

C27H25FN4O2 — CID 169286573

IUPAC[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4cccc(CO)c4)nc3c2)CC1
InChIInChI=1S/C27H25FN4O2/c1-31-11-13-32(14-12-31)27(34)21-7-10-23-24(16-21)30-26(20-4-2-3-18(15-20)17-33)25(29-23)19-5-8-22(28)9-6-19/h2-10,15-16,33H,11-14,17H2,1H3
InChIKeyYOUACKBBJZRVPJ-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.98
Rot. Bonds4

About [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone

[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 169286573) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID169286573
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4cccc(CO)c4)nc3c2)CC1
InChIInChI=1S/C27H25FN4O2/c1-31-11-13-32(14-12-31)27(34)21-7-10-23-24(16-21)30-26(20-4-2-3-18(15-20)17-33)25(29-23)19-5-8-22(28)9-6-19/h2-10,15-16,33H,11-14,17H2,1H3
InChIKeyYOUACKBBJZRVPJ-UHFFFAOYSA-N
XLogP3.98
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide
CID 169286560
2-[3-[(dimethylamino)methyl]phenyl]-3-(4-fluorophenyl)-N-prop-2-ynylquinoxaline-6-carboxamide
CID 169286565
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
6-fluoro-3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-quinoxalin-2-one
CID 142691521
2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylic acid
CID 5127746
(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
(2-phenyl-3-pyridin-4-ylquinoxalin-6-yl)-piperidin-1-ylmethanone
CID 135300433
4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid
CID 57411696
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
(2,3-dimethylquinoxalin-6-yl)-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone
CID 139007249
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 169286573) is [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4cccc(CO)c4)nc3c2)CC1.
What is the InChIKey of [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YOUACKBBJZRVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-31-11-13-32(14-12-31)27(34)21-7-10-23-24(16-21)30-26(20-4-2-3-18(15-20)17-33)25(29-23)19-5-8-22(28)9-6-19/h2-10,15-16,33H,11-14,17H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 456.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 169286573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).