ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate

C24H27FN4O6 — CID 59793616

IUPACethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O6/c1-2-35-24(31)17-3-5-22(20(25)15-17)26-7-9-28(10-8-26)23(30)19-16-18(29(32)33)4-6-21(19)27-11-13-34-14-12-27/h3-6,15-16H,2,7-14H2,1H3
InChIKeyMBCCHFLKGUNUSZ-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.71
Rot. Bonds6

About ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate

ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate (PubChem CID 59793616) has the molecular formula C24H27FN4O6 and a molecular weight of 486.50 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
PubChem CID59793616
Molecular FormulaC24H27FN4O6
Molecular Weight486.50 g/mol
Exact Mass486.19
IUPAC Nameethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O6/c1-2-35-24(31)17-3-5-22(20(25)15-17)26-7-9-28(10-8-26)23(30)19-16-18(29(32)33)4-6-21(19)27-11-13-34-14-12-27/h3-6,15-16H,2,7-14H2,1H3
InChIKeyMBCCHFLKGUNUSZ-UHFFFAOYSA-N
XLogP2.71
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate (CID 59793616) is ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate?
The InChIKey is MBCCHFLKGUNUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O6/c1-2-35-24(31)17-3-5-22(20(25)15-17)26-7-9-28(10-8-26)23(30)19-16-18(29(32)33)4-6-21(19)27-11-13-34-14-12-27/h3-6,15-16H,2,7-14H2,1H3.
What are the key properties of ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate?
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate has a molecular weight of 486.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 59793616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).