2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid

C13H16FN3O4 — CID 62824669

IUPAC2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16FN3O4/c14-10-3-1-4-11(13(10)17(20)21)16-6-2-5-15(7-8-16)9-12(18)19/h1,3-4H,2,5-9H2,(H,18,19)
InChIKeyBCVRNGLTOIIZMT-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824669) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824669
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16FN3O4/c14-10-3-1-4-11(13(10)17(20)21)16-6-2-5-15(7-8-16)9-12(18)19/h1,3-4H,2,5-9H2,(H,18,19)
InChIKeyBCVRNGLTOIIZMT-UHFFFAOYSA-N
XLogP1.33
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]acetamide
CID 47389784
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
4,4-diethyl-1-(3-fluoro-2-nitrophenyl)piperidine
CID 63549434
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 60579372
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
4-(3-fluoro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 62689125
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid (CID 62824669) is 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(c2cccc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is BCVRNGLTOIIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c14-10-3-1-4-11(13(10)17(20)21)16-6-2-5-15(7-8-16)9-12(18)19/h1,3-4H,2,5-9H2,(H,18,19).
What are the key properties of 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 297.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).