(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone

C20H21FN4O4 — CID 55827007

IUPAC(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
SMILESNc1c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21FN4O4/c21-15-10-16(19(22)17(11-15)25(27)28)20(26)24-6-4-23(5-7-24)12-13-1-2-18-14(9-13)3-8-29-18/h1-2,9-11H,3-8,12,22H2
InChIKeyAHYXQDNCUFAXPF-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.21
Rot. Bonds4

About (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone

(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55827007) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID55827007
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
SMILESNc1c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21FN4O4/c21-15-10-16(19(22)17(11-15)25(27)28)20(26)24-6-4-23(5-7-24)12-13-1-2-18-14(9-13)3-8-29-18/h1-2,9-11H,3-8,12,22H2
InChIKeyAHYXQDNCUFAXPF-UHFFFAOYSA-N
XLogP2.21
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37211741
methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 46655845
(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 39641838
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 56814548
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 17418125
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55650266
(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 51089852
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 45479147
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 56559612

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone (CID 55827007) is (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone is Nc1c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is AHYXQDNCUFAXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-15-10-16(19(22)17(11-15)25(27)28)20(26)24-6-4-23(5-7-24)12-13-1-2-18-14(9-13)3-8-29-18/h1-2,9-11H,3-8,12,22H2.
What are the key properties of (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 400.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55827007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).