2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde

C18H17FN4O2 — CID 143059359

IUPAC2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde
SMILESCNc1cccc(F)c1/C(N)=C(\C=O)C1Nc2ccc(C=O)cc2N1
InChIInChI=1S/C18H17FN4O2/c1-21-14-4-2-3-12(19)16(14)17(20)11(9-25)18-22-13-6-5-10(8-24)7-15(13)23-18/h2-9,18,21-23H,20H2,1H3/b17-11-
InChIKeyUVCSQQZXLPZFKO-BOPFTXTBSA-N
MW340.36 g/mol
LogP2.41
Rot. Bonds5

About 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde

2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde (PubChem CID 143059359) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde
PubChem CID143059359
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde
SMILESCNc1cccc(F)c1/C(N)=C(\C=O)C1Nc2ccc(C=O)cc2N1
InChIInChI=1S/C18H17FN4O2/c1-21-14-4-2-3-12(19)16(14)17(20)11(9-25)18-22-13-6-5-10(8-24)7-15(13)23-18/h2-9,18,21-23H,20H2,1H3/b17-11-
InChIKeyUVCSQQZXLPZFKO-BOPFTXTBSA-N
XLogP2.41
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde (CID 143059359) is 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde is CNc1cccc(F)c1/C(N)=C(\C=O)C1Nc2ccc(C=O)cc2N1.
What is the InChIKey of 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde?
The InChIKey is UVCSQQZXLPZFKO-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-21-14-4-2-3-12(19)16(14)17(20)11(9-25)18-22-13-6-5-10(8-24)7-15(13)23-18/h2-9,18,21-23H,20H2,1H3/b17-11-.
What are the key properties of 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde?
2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde has a molecular weight of 340.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-amino-1-[2-fluoro-6-(methylamino)phenyl]-3-oxoprop-1-en-2-yl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 143059359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).