7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide

C35H25IN4O3 — CID 44529847

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(Nc3cccc4c3-c3ccccc3C4=O)c(C(=O)NCc3ccccc3I)cnc2c1
InChIInChI=1S/C35H25IN4O3/c1-19-31(20(2)43-40-19)21-14-15-25-30(16-21)37-18-27(35(42)38-17-22-8-3-6-12-28(22)36)33(25)39-29-13-7-11-26-32(29)23-9-4-5-10-24(23)34(26)41/h3-16,18H,17H2,1-2H3,(H,37,39)(H,38,42)
InChIKeyOLVPJBAZYITARR-UHFFFAOYSA-N
MW676.51 g/mol
LogP8.00
Rot. Bonds6

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide

7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide (PubChem CID 44529847) has the molecular formula C35H25IN4O3 and a molecular weight of 676.51 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide
PubChem CID44529847
Molecular FormulaC35H25IN4O3
Molecular Weight676.51 g/mol
Exact Mass676.10
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(Nc3cccc4c3-c3ccccc3C4=O)c(C(=O)NCc3ccccc3I)cnc2c1
InChIInChI=1S/C35H25IN4O3/c1-19-31(20(2)43-40-19)21-14-15-25-30(16-21)37-18-27(35(42)38-17-22-8-3-6-12-28(22)36)33(25)39-29-13-7-11-26-32(29)23-9-4-5-10-24(23)34(26)41/h3-16,18H,17H2,1-2H3,(H,37,39)(H,38,42)
InChIKeyOLVPJBAZYITARR-UHFFFAOYSA-N
XLogP8.00
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.51
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide (CID 44529847) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide is Cc1noc(C)c1-c1ccc2c(Nc3cccc4c3-c3ccccc3C4=O)c(C(=O)NCc3ccccc3I)cnc2c1.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide?
The InChIKey is OLVPJBAZYITARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25IN4O3/c1-19-31(20(2)43-40-19)21-14-15-25-30(16-21)37-18-27(35(42)38-17-22-8-3-6-12-28(22)36)33(25)39-29-13-7-11-26-32(29)23-9-4-5-10-24(23)34(26)41/h3-16,18H,17H2,1-2H3,(H,37,39)(H,38,42).
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide has a molecular weight of 676.51 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-iodophenyl)methyl]-4-[(9-oxofluoren-4-yl)amino]quinoline-3-carboxamide is sourced from PubChem (CID 44529847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).