tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde

C32H33F2N5O4 — CID 144625947

IUPACtert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde
SMILESCNc1ccc(C(=O)c2ccc3ncc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3c2)c(F)c1.O=Cc1cccc(F)c1
InChIInChI=1S/C25H28FN5O3.C7H5FO/c1-25(2,3)34-24(33)31-11-9-30(10-12-31)22-15-28-20-8-5-16(13-21(20)29-22)23(32)18-7-6-17(27-4)14-19(18)26;8-7-3-1-2-6(4-7)5-9/h5-8,13-15,27H,9-12H2,1-4H3;1-5H
InChIKeyWZHFNWXTLCYBGO-UHFFFAOYSA-N
MW589.64 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde

tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde (PubChem CID 144625947) has the molecular formula C32H33F2N5O4 and a molecular weight of 589.64 g/mol. Its IUPAC name is tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde
PubChem CID144625947
Molecular FormulaC32H33F2N5O4
Molecular Weight589.64 g/mol
Exact Mass589.25
IUPAC Nametert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde
SMILESCNc1ccc(C(=O)c2ccc3ncc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3c2)c(F)c1.O=Cc1cccc(F)c1
InChIInChI=1S/C25H28FN5O3.C7H5FO/c1-25(2,3)34-24(33)31-11-9-30(10-12-31)22-15-28-20-8-5-16(13-21(20)29-22)23(32)18-7-6-17(27-4)14-19(18)26;8-7-3-1-2-6(4-7)5-9/h5-8,13-15,27H,9-12H2,1-4H3;1-5H
InChIKeyWZHFNWXTLCYBGO-UHFFFAOYSA-N
XLogP5.74
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl piperidine-1-carboxylate;N-[3-(3-chloroquinoxaline-6-carbonyl)-4-fluorophenyl]-2,2-dimethylpropanamide;N-[4-fluoro-3-(3-piperidin-1-ylquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide
CID 161471690
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
(2,4-difluorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741472
(5-amino-2-fluorophenyl)-(3-piperazin-1-ylquinoxalin-6-yl)methanone;(5-amino-2-fluorophenyl)-(3-piperidin-1-ylquinoxalin-6-yl)methanone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
CID 159281143
tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 175739710
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
4-fluoro-N-[4-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443751
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde?
The IUPAC name of tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde (CID 144625947) is tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde.
What is the SMILES notation for tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde?
The canonical SMILES for tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde is CNc1ccc(C(=O)c2ccc3ncc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3c2)c(F)c1.O=Cc1cccc(F)c1.
What is the InChIKey of tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde?
The InChIKey is WZHFNWXTLCYBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3.C7H5FO/c1-25(2,3)34-24(33)31-11-9-30(10-12-31)22-15-28-20-8-5-16(13-21(20)29-22)23(32)18-7-6-17(27-4)14-19(18)26;8-7-3-1-2-6(4-7)5-9/h5-8,13-15,27H,9-12H2,1-4H3;1-5H.
What are the key properties of tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde?
tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde has a molecular weight of 589.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[2-fluoro-4-(methylamino)benzoyl]quinoxalin-2-yl]piperazine-1-carboxylate;3-fluorobenzaldehyde is sourced from PubChem (CID 144625947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).