9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide

C38H37FN4O4 — CID 157446049

IUPAC9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide
SMILESCNC(=O)CCCCCCCC(=O)c1ccc(C(F)(C(=O)Cc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C38H37FN4O4/c1-40-34(46)18-6-4-2-3-5-17-32(44)26-19-21-30(22-20-26)38(39,33(45)25-29-13-7-11-27-14-9-23-41-35(27)29)37(47)43-31-16-8-12-28-15-10-24-42-36(28)31/h7-16,19-24H,2-6,17-18,25H2,1H3,(H,40,46)(H,43,47)
InChIKeyOHBBGUIRJPXROD-UHFFFAOYSA-N
MW632.74 g/mol
LogP7.06
Rot. Bonds15

About 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide

9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide (PubChem CID 157446049) has the molecular formula C38H37FN4O4 and a molecular weight of 632.74 g/mol. Its IUPAC name is 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide.

Molecular Properties

Compound Name9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide
PubChem CID157446049
Molecular FormulaC38H37FN4O4
Molecular Weight632.74 g/mol
Exact Mass632.28
IUPAC Name9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide
SMILESCNC(=O)CCCCCCCC(=O)c1ccc(C(F)(C(=O)Cc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C38H37FN4O4/c1-40-34(46)18-6-4-2-3-5-17-32(44)26-19-21-30(22-20-26)38(39,33(45)25-29-13-7-11-27-14-9-23-41-35(27)29)37(47)43-31-16-8-12-28-15-10-24-42-36(28)31/h7-16,19-24H,2-6,17-18,25H2,1H3,(H,40,46)(H,43,47)
InChIKeyOHBBGUIRJPXROD-UHFFFAOYSA-N
XLogP7.06
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide?
The IUPAC name of 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide (CID 157446049) is 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide.
What is the SMILES notation for 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide?
The canonical SMILES for 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide is CNC(=O)CCCCCCCC(=O)c1ccc(C(F)(C(=O)Cc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide?
The InChIKey is OHBBGUIRJPXROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN4O4/c1-40-34(46)18-6-4-2-3-5-17-32(44)26-19-21-30(22-20-26)38(39,33(45)25-29-13-7-11-27-14-9-23-41-35(27)29)37(47)43-31-16-8-12-28-15-10-24-42-36(28)31/h7-16,19-24H,2-6,17-18,25H2,1H3,(H,40,46)(H,43,47).
What are the key properties of 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide?
9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide has a molecular weight of 632.74 g/mol, XLogP of 7.06, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-fluoro-1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-N-methyl-9-oxononanamide is sourced from PubChem (CID 157446049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).