1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone

C29H29F2N5O2 — CID 177047594

IUPAC1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CNC(O)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)C1
InChIInChI=1S/C29H29F2N5O2/c1-18(37)36-14-2-3-19(17-36)16-32-29(38)33-24-12-13-25-26(15-24)35-28(21-6-10-23(31)11-7-21)27(34-25)20-4-8-22(30)9-5-20/h4-13,15,19,29,32-33,38H,2-3,14,16-17H2,1H3
InChIKeyBOOKFQREJLYSID-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.78
Rot. Bonds7

About 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone

1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 177047594) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID177047594
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CNC(O)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)C1
InChIInChI=1S/C29H29F2N5O2/c1-18(37)36-14-2-3-19(17-36)16-32-29(38)33-24-12-13-25-26(15-24)35-28(21-6-10-23(31)11-7-21)27(34-25)20-4-8-22(30)9-5-20/h4-13,15,19,29,32-33,38H,2-3,14,16-17H2,1H3
InChIKeyBOOKFQREJLYSID-UHFFFAOYSA-N
XLogP4.78
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(cyclopropylmethyl)urea;molecular hydrogen
CID 163372176
[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
CID 118453878
(3R)-1-acetyl-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 26396271
1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 51134754
1-(3-fluorophenyl)-3-[[(3R)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 52522857
3-(2-aminoethyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 63766361
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
4-fluoro-N-[[(3R)-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl]benzamide
CID 25481314
1-[(3S)-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethanone
CID 96555598
N-[[(3R)-1-(7-fluoro-2-methylquinoline-3-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51942305
1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea
CID 170297200

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone (CID 177047594) is 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(CNC(O)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)C1.
What is the InChIKey of 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is BOOKFQREJLYSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-18(37)36-14-2-3-19(17-36)16-32-29(38)33-24-12-13-25-26(15-24)35-28(21-6-10-23(31)11-7-21)27(34-25)20-4-8-22(30)9-5-20/h4-13,15,19,29,32-33,38H,2-3,14,16-17H2,1H3.
What are the key properties of 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone?
1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 517.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]amino]-hydroxymethyl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 177047594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).