2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C22H19FN4O5 — CID 126164900

IUPAC2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCc1c(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)c3ccccc3F)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H19FN4O5/c1-13-16(7-5-9-19(13)27(30)31)20-11-10-15(32-20)12-24-26-21(28)14(2)25-22(29)17-6-3-4-8-18(17)23/h3-12,14H,1-2H3,(H,25,29)(H,26,28)/b24-12-/t14-/m0/s1
InChIKeyPBERXJFCPALTLK-PUMVZNGMSA-N
MW438.42 g/mol
LogP3.57
Rot. Bonds7

About 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 126164900) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID126164900
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCc1c(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)c3ccccc3F)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H19FN4O5/c1-13-16(7-5-9-19(13)27(30)31)20-11-10-15(32-20)12-24-26-21(28)14(2)25-22(29)17-6-3-4-8-18(17)23/h3-12,14H,1-2H3,(H,25,29)(H,26,28)/b24-12-/t14-/m0/s1
InChIKeyPBERXJFCPALTLK-PUMVZNGMSA-N
XLogP3.57
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-fluoro-N-[2-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 126176600
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058
(2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
CID 126166745
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide
CID 126158308
2-fluoro-N-[(2R)-3-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 126172434
2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 126174761
4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886
(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126169513
N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 126177531
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3940374
2-chloro-4-methyl-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7373569
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 126164900) is 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is Cc1c(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)c3ccccc3F)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is PBERXJFCPALTLK-PUMVZNGMSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-13-16(7-5-9-19(13)27(30)31)20-11-10-15(32-20)12-24-26-21(28)14(2)25-22(29)17-6-3-4-8-18(17)23/h3-12,14H,1-2H3,(H,25,29)(H,26,28)/b24-12-/t14-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 438.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 126164900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).