N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide

C28H22F2N4O4 — CID 90197303

IUPACN-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide
SMILESC/C(C#N)=C1\c2ccc(CN(C(=O)C3CCC3)c3ccc(F)nc3[N+](=O)[O-])cc2COc2cc(F)ccc21
InChIInChI=1S/C28H22F2N4O4/c1-16(13-31)26-21-7-5-17(11-19(21)15-38-24-12-20(29)6-8-22(24)26)14-33(28(35)18-3-2-4-18)23-9-10-25(30)32-27(23)34(36)37/h5-12,18H,2-4,14-15H2,1H3/b26-16-
InChIKeyMSRMDTJYESOJDR-QQXSKIMKSA-N
MW516.50 g/mol
LogP5.84
Rot. Bonds5

About N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide

N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide (PubChem CID 90197303) has the molecular formula C28H22F2N4O4 and a molecular weight of 516.50 g/mol. Its IUPAC name is N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide
PubChem CID90197303
Molecular FormulaC28H22F2N4O4
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC NameN-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide
SMILESC/C(C#N)=C1\c2ccc(CN(C(=O)C3CCC3)c3ccc(F)nc3[N+](=O)[O-])cc2COc2cc(F)ccc21
InChIInChI=1S/C28H22F2N4O4/c1-16(13-31)26-21-7-5-17(11-19(21)15-38-24-12-20(29)6-8-22(24)26)14-33(28(35)18-3-2-4-18)23-9-10-25(30)32-27(23)34(36)37/h5-12,18H,2-4,14-15H2,1H3/b26-16-
InChIKeyMSRMDTJYESOJDR-QQXSKIMKSA-N
XLogP5.84
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide?
The IUPAC name of N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide (CID 90197303) is N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide?
The canonical SMILES for N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide is C/C(C#N)=C1\c2ccc(CN(C(=O)C3CCC3)c3ccc(F)nc3[N+](=O)[O-])cc2COc2cc(F)ccc21.
What is the InChIKey of N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide?
The InChIKey is MSRMDTJYESOJDR-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H22F2N4O4/c1-16(13-31)26-21-7-5-17(11-19(21)15-38-24-12-20(29)6-8-22(24)26)14-33(28(35)18-3-2-4-18)23-9-10-25(30)32-27(23)34(36)37/h5-12,18H,2-4,14-15H2,1H3/b26-16-.
What are the key properties of N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide?
N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide has a molecular weight of 516.50 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide is sourced from PubChem (CID 90197303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).