18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid

C41H46FN5O7 — CID 173102896

IUPAC18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
SMILESCOc1ccc(CN2CCCCCC=CCCC(C(=O)O)NC(=O)C3CC(Oc4nc(-c5ccc(F)cc5)nc5c(C)c(OC)ccc45)CN3C2=O)cc1
InChIInChI=1S/C41H46FN5O7/c1-26-35(53-3)21-20-32-36(26)44-37(28-14-16-29(42)17-15-28)45-39(32)54-31-23-34-38(48)43-33(40(49)50)11-9-7-5-4-6-8-10-22-46(41(51)47(34)25-31)24-27-12-18-30(52-2)19-13-27/h5,7,12-21,31,33-34H,4,6,8-11,22-25H2,1-3H3,(H,43,48)(H,49,50)
InChIKeyLHHWETDOLWBYRP-UHFFFAOYSA-N
MW739.85 g/mol
LogP6.69
Rot. Bonds8

About 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid

18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid (PubChem CID 173102896) has the molecular formula C41H46FN5O7 and a molecular weight of 739.85 g/mol. Its IUPAC name is 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid.

Molecular Properties

Compound Name18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
PubChem CID173102896
Molecular FormulaC41H46FN5O7
Molecular Weight739.85 g/mol
Exact Mass739.34
IUPAC Name18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
SMILESCOc1ccc(CN2CCCCCC=CCCC(C(=O)O)NC(=O)C3CC(Oc4nc(-c5ccc(F)cc5)nc5c(C)c(OC)ccc45)CN3C2=O)cc1
InChIInChI=1S/C41H46FN5O7/c1-26-35(53-3)21-20-32-36(26)44-37(28-14-16-29(42)17-15-28)45-39(32)54-31-23-34-38(48)43-33(40(49)50)11-9-7-5-4-6-8-10-22-46(41(51)47(34)25-31)24-27-12-18-30(52-2)19-13-27/h5,7,12-21,31,33-34H,4,6,8-11,22-25H2,1-3H3,(H,43,48)(H,49,50)
InChIKeyLHHWETDOLWBYRP-UHFFFAOYSA-N
XLogP6.69
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.85
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?
The IUPAC name of 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid (CID 173102896) is 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid.
What is the SMILES notation for 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?
The canonical SMILES for 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid is COc1ccc(CN2CCCCCC=CCCC(C(=O)O)NC(=O)C3CC(Oc4nc(-c5ccc(F)cc5)nc5c(C)c(OC)ccc45)CN3C2=O)cc1.
What is the InChIKey of 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?
The InChIKey is LHHWETDOLWBYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN5O7/c1-26-35(53-3)21-20-32-36(26)44-37(28-14-16-29(42)17-15-28)45-39(32)54-31-23-34-38(48)43-33(40(49)50)11-9-7-5-4-6-8-10-22-46(41(51)47(34)25-31)24-27-12-18-30(52-2)19-13-27/h5,7,12-21,31,33-34H,4,6,8-11,22-25H2,1-3H3,(H,43,48)(H,49,50).
What are the key properties of 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?
18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid has a molecular weight of 739.85 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid is sourced from PubChem (CID 173102896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).