(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one

C23H25FN4O4 — CID 154679540

IUPAC(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one
SMILES[H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)N2CCC2)cc1)c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C23H25FN4O4/c1-31-9-10-32-21-13-19(26)16(11-17(21)24)22(27)20(29)12-18(25)14-3-5-15(6-4-14)23(30)28-7-2-8-28/h3-6,11-13,27H,2,7-10,25-26H2,1H3/b18-12-,27-22-
InChIKeyHDXNBUAXHJLFBN-YATIHBHBSA-N
MW440.48 g/mol
LogP2.22
Rot. Bonds9

About (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one

(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one (PubChem CID 154679540) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one
PubChem CID154679540
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one
SMILES[H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)N2CCC2)cc1)c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C23H25FN4O4/c1-31-9-10-32-21-13-19(26)16(11-17(21)24)22(27)20(29)12-18(25)14-3-5-15(6-4-14)23(30)28-7-2-8-28/h3-6,11-13,27H,2,7-10,25-26H2,1H3/b18-12-,27-22-
InChIKeyHDXNBUAXHJLFBN-YATIHBHBSA-N
XLogP2.22
TPSA131.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid
CID 154679571
ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate
CID 154679847
4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide
CID 154679597
4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate
CID 154679712
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533747
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119710383

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one?
The IUPAC name of (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one (CID 154679540) is (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one?
The canonical SMILES for (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one is [H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)N2CCC2)cc1)c1cc(F)c(OCCOC)cc1N.
What is the InChIKey of (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one?
The InChIKey is HDXNBUAXHJLFBN-YATIHBHBSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-31-9-10-32-21-13-19(26)16(11-17(21)24)22(27)20(29)12-18(25)14-3-5-15(6-4-14)23(30)28-7-2-8-28/h3-6,11-13,27H,2,7-10,25-26H2,1H3/b18-12-,27-22-.
What are the key properties of (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one?
(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one has a molecular weight of 440.48 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one is sourced from PubChem (CID 154679540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).