2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid

C25H27FN4O5 — CID 168951158

IUPAC2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
SMILESC=C/C(=C\C/C=N\C(C)OC)c1cc(F)c2c(c1NC1=NCC(C(=O)O)(c3ccon3)O1)CCC2
InChIInChI=1S/C25H27FN4O5/c1-4-16(7-6-11-27-15(2)33-3)19-13-20(26)17-8-5-9-18(17)22(19)29-24-28-14-25(35-24,23(31)32)21-10-12-34-30-21/h4,7,10-13,15H,1,5-6,8-9,14H2,2-3H3,(H,28,29)(H,31,32)/b16-7+,27-11-
InChIKeyHPSWKOPWPICEFQ-HAZYKDKJSA-N
MW482.51 g/mol
LogP4.10
Rot. Bonds9

About 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid

2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid (PubChem CID 168951158) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
PubChem CID168951158
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
SMILESC=C/C(=C\C/C=N\C(C)OC)c1cc(F)c2c(c1NC1=NCC(C(=O)O)(c3ccon3)O1)CCC2
InChIInChI=1S/C25H27FN4O5/c1-4-16(7-6-11-27-15(2)33-3)19-13-20(26)17-8-5-9-18(17)22(19)29-24-28-14-25(35-24,23(31)32)21-10-12-34-30-21/h4,7,10-13,15H,1,5-6,8-9,14H2,2-3H3,(H,28,29)(H,31,32)/b16-7+,27-11-
InChIKeyHPSWKOPWPICEFQ-HAZYKDKJSA-N
XLogP4.10
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid 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

CID 168951161
CID 168951161
CID 168951174
CID 168951174
CID 168951194
CID 168951194
CID 168951203
CID 168951203
CID 168951221
CID 168951221
CID 162518947
CID 162518947
CID 162518950
CID 162518950
CID 162518969
CID 162518969
CID 162518970
CID 162518970
CID 162518972
CID 162518972
CID 162518975
CID 162518975
CID 162518980
CID 162518980

Frequently Asked Questions

What is the IUPAC name of 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid (CID 168951158) is 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid is C=C/C(=C\C/C=N\C(C)OC)c1cc(F)c2c(c1NC1=NCC(C(=O)O)(c3ccon3)O1)CCC2.
What is the InChIKey of 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The InChIKey is HPSWKOPWPICEFQ-HAZYKDKJSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-4-16(7-6-11-27-15(2)33-3)19-13-20(26)17-8-5-9-18(17)22(19)29-24-28-14-25(35-24,23(31)32)21-10-12-34-30-21/h4,7,10-13,15H,1,5-6,8-9,14H2,2-3H3,(H,28,29)(H,31,32)/b16-7+,27-11-.
What are the key properties of 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 168951158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).