[8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium

C34H38FN4O3+ — CID 155703674

IUPAC[8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium
SMILESCc1cc(C)cc(NC(=O)/C=C/c2ccc3c(c2)C=CC3[N+](=O)CCCCCCCC(=O)Nc2ccc(F)cc2N)c1
InChIInChI=1S/C34H37FN4O3/c1-23-18-24(2)20-28(19-23)37-34(41)16-10-25-9-13-29-26(21-25)11-15-32(29)39(42)17-7-5-3-4-6-8-33(40)38-31-14-12-27(35)22-30(31)36/h9-16,18-22,32H,3-8,17,36H2,1-2H3,(H-,37,38,40,41)/p+1/b16-10+
InChIKeyZQVZJJMDDDMBKO-MHWRWJLKSA-O
MW569.70 g/mol
LogP7.50
Rot. Bonds13

About [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium

[8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium (PubChem CID 155703674) has the molecular formula C34H38FN4O3+ and a molecular weight of 569.70 g/mol. Its IUPAC name is [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium.

Molecular Properties

Compound Name[8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium
PubChem CID155703674
Molecular FormulaC34H38FN4O3+
Molecular Weight569.70 g/mol
Exact Mass569.29
IUPAC Name[8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium
SMILESCc1cc(C)cc(NC(=O)/C=C/c2ccc3c(c2)C=CC3[N+](=O)CCCCCCCC(=O)Nc2ccc(F)cc2N)c1
InChIInChI=1S/C34H37FN4O3/c1-23-18-24(2)20-28(19-23)37-34(41)16-10-25-9-13-29-26(21-25)11-15-32(29)39(42)17-7-5-3-4-6-8-33(40)38-31-14-12-27(35)22-30(31)36/h9-16,18-22,32H,3-8,17,36H2,1-2H3,(H-,37,38,40,41)/p+1/b16-10+
InChIKeyZQVZJJMDDDMBKO-MHWRWJLKSA-O
XLogP7.50
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium with MolForge

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Related Compounds

N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
CID 155181392
N-(2-amino-4-fluorophenyl)-4-methoxybutanamide
CID 16785231
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
N-(2-amino-4-fluorophenyl)-4-methylpentanamide
CID 28776827
(Z)-3-(3-amino-4-ethoxyphenyl)-N-(2,5-difluorophenyl)prop-2-enamide
CID 94760327
N-(2-amino-4-fluorophenyl)-3-oxobutanamide
CID 110477415
N-(2-amino-4-fluorophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982231
(E)-3-(3-aminophenyl)-N-(4-fluoro-2-iodophenyl)prop-2-enamide
CID 115344597
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]hexanamide
CID 26161245
(E)-N-(4-fluoro-2-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 8863833
N-(2-amino-4-fluorophenyl)-N'-(1,2-oxazol-3-yl)heptanediamide
CID 45255722
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 82153802

Frequently Asked Questions

What is the IUPAC name of [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium?
The IUPAC name of [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium (CID 155703674) is [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium.
What is the SMILES notation for [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium?
The canonical SMILES for [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium is Cc1cc(C)cc(NC(=O)/C=C/c2ccc3c(c2)C=CC3[N+](=O)CCCCCCCC(=O)Nc2ccc(F)cc2N)c1.
What is the InChIKey of [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium?
The InChIKey is ZQVZJJMDDDMBKO-MHWRWJLKSA-O. The full InChI is InChI=1S/C34H37FN4O3/c1-23-18-24(2)20-28(19-23)37-34(41)16-10-25-9-13-29-26(21-25)11-15-32(29)39(42)17-7-5-3-4-6-8-33(40)38-31-14-12-27(35)22-30(31)36/h9-16,18-22,32H,3-8,17,36H2,1-2H3,(H-,37,38,40,41)/p+1/b16-10+.
What are the key properties of [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium?
[8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium has a molecular weight of 569.70 g/mol, XLogP of 7.50, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-amino-4-fluoroanilino)-8-oxooctyl]-[5-[(E)-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-1H-inden-1-yl]-oxoazanium is sourced from PubChem (CID 155703674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).