5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide

C17H15FN2O4 — CID 95305345

IUPAC5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide
SMILESO=C(N[C@@H]1CCCOc2ccccc21)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O4/c18-11-7-8-15(20(22)23)13(10-11)17(21)19-14-5-3-9-24-16-6-2-1-4-12(14)16/h1-2,4,6-8,10,14H,3,5,9H2,(H,19,21)/t14-/m1/s1
InChIKeyLNTCXYQTVQSBHN-CQSZACIVSA-N
MW330.32 g/mol
LogP3.38
Rot. Bonds3

About 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide

5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide (PubChem CID 95305345) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide
PubChem CID95305345
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide
SMILESO=C(N[C@@H]1CCCOc2ccccc21)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O4/c18-11-7-8-15(20(22)23)13(10-11)17(21)19-14-5-3-9-24-16-6-2-1-4-12(14)16/h1-2,4,6-8,10,14H,3,5,9H2,(H,19,21)/t14-/m1/s1
InChIKeyLNTCXYQTVQSBHN-CQSZACIVSA-N
XLogP3.38
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide?
The IUPAC name of 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide (CID 95305345) is 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide.
What is the SMILES notation for 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide?
The canonical SMILES for 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide is O=C(N[C@@H]1CCCOc2ccccc21)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide?
The InChIKey is LNTCXYQTVQSBHN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-11-7-8-15(20(22)23)13(10-11)17(21)19-14-5-3-9-24-16-6-2-1-4-12(14)16/h1-2,4,6-8,10,14H,3,5,9H2,(H,19,21)/t14-/m1/s1.
What are the key properties of 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide?
5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide has a molecular weight of 330.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide is sourced from PubChem (CID 95305345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).