5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid

C32H33F2N3O7 — CID 134459314

IUPAC5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid
SMILESCOc1cc2c(cc1OCCCCC(=O)O)NCC=C2OC1=C(F)C=C(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C32H33F2N3O7/c1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)34)37-31(41)32(12-13-32)30(40)36-20-7-5-19(33)6-8-20/h5-8,11,16-18,35H,2-4,9-10,12-15H2,1H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyUIJIXSRXFVIDDZ-UHFFFAOYSA-N
MW609.63 g/mol
LogP5.64
Rot. Bonds13

About 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid

5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid (PubChem CID 134459314) has the molecular formula C32H33F2N3O7 and a molecular weight of 609.63 g/mol. Its IUPAC name is 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid
PubChem CID134459314
Molecular FormulaC32H33F2N3O7
Molecular Weight609.63 g/mol
Exact Mass609.23
IUPAC Name5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid
SMILESCOc1cc2c(cc1OCCCCC(=O)O)NCC=C2OC1=C(F)C=C(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C32H33F2N3O7/c1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)34)37-31(41)32(12-13-32)30(40)36-20-7-5-19(33)6-8-20/h5-8,11,16-18,35H,2-4,9-10,12-15H2,1H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyUIJIXSRXFVIDDZ-UHFFFAOYSA-N
XLogP5.64
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid?
The IUPAC name of 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid (CID 134459314) is 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid.
What is the SMILES notation for 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid?
The canonical SMILES for 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid is COc1cc2c(cc1OCCCCC(=O)O)NCC=C2OC1=C(F)C=C(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid?
The InChIKey is UIJIXSRXFVIDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O7/c1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)34)37-31(41)32(12-13-32)30(40)36-20-7-5-19(33)6-8-20/h5-8,11,16-18,35H,2-4,9-10,12-15H2,1H3,(H,36,40)(H,37,41)(H,38,39).
What are the key properties of 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid?
5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid has a molecular weight of 609.63 g/mol, XLogP of 5.64, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]oxy-6-methoxy-1,2-dihydroquinolin-7-yl]oxy]pentanoic acid is sourced from PubChem (CID 134459314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).