2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde

C23H26FN5O2 — CID 130244948

IUPAC2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde
SMILESCN(CC=O)CCN(C)c1ccc(N/C=C(\N)c2cc3cc(F)ccc3[nH]c2=O)cc1
InChIInChI=1S/C23H26FN5O2/c1-28(11-12-30)9-10-29(2)19-6-4-18(5-7-19)26-15-21(25)20-14-16-13-17(24)3-8-22(16)27-23(20)31/h3-8,12-15,26H,9-11,25H2,1-2H3,(H,27,31)/b21-15-
InChIKeyWNAFHMXFJKGZAE-QNGOZBTKSA-N
MW423.49 g/mol
LogP2.60
Rot. Bonds9

About 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde

2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde (PubChem CID 130244948) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde
PubChem CID130244948
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde
SMILESCN(CC=O)CCN(C)c1ccc(N/C=C(\N)c2cc3cc(F)ccc3[nH]c2=O)cc1
InChIInChI=1S/C23H26FN5O2/c1-28(11-12-30)9-10-29(2)19-6-4-18(5-7-19)26-15-21(25)20-14-16-13-17(24)3-8-22(16)27-23(20)31/h3-8,12-15,26H,9-11,25H2,1-2H3,(H,27,31)/b21-15-
InChIKeyWNAFHMXFJKGZAE-QNGOZBTKSA-N
XLogP2.60
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde?
The IUPAC name of 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde (CID 130244948) is 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde.
What is the SMILES notation for 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde?
The canonical SMILES for 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde is CN(CC=O)CCN(C)c1ccc(N/C=C(\N)c2cc3cc(F)ccc3[nH]c2=O)cc1.
What is the InChIKey of 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde?
The InChIKey is WNAFHMXFJKGZAE-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-28(11-12-30)9-10-29(2)19-6-4-18(5-7-19)26-15-21(25)20-14-16-13-17(24)3-8-22(16)27-23(20)31/h3-8,12-15,26H,9-11,25H2,1-2H3,(H,27,31)/b21-15-.
What are the key properties of 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde?
2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde has a molecular weight of 423.49 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(Z)-2-amino-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)ethenyl]amino]-N-methylanilino]ethyl-methylamino]acetaldehyde is sourced from PubChem (CID 130244948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).