3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C18H18FN3O6 — CID 59553505

IUPAC3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCn2c(=O)c3ccccc3c(=O)n21)C(=O)CF
InChIInChI=1S/C18H18FN3O6/c19-9-14(23)12(8-15(24)25)20-16(26)13-6-3-7-21-17(27)10-4-1-2-5-11(10)18(28)22(13)21/h1-2,4-5,12-13H,3,6-9H2,(H,20,26)(H,24,25)/t12?,13-/m0/s1
InChIKeySRHPVTLBZBSPTJ-ABLWVSNPSA-N
MW391.36 g/mol
LogP-0.00
Rot. Bonds6

About 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 59553505) has the molecular formula C18H18FN3O6 and a molecular weight of 391.36 g/mol. Its IUPAC name is 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID59553505
Molecular FormulaC18H18FN3O6
Molecular Weight391.36 g/mol
Exact Mass391.12
IUPAC Name3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCn2c(=O)c3ccccc3c(=O)n21)C(=O)CF
InChIInChI=1S/C18H18FN3O6/c19-9-14(23)12(8-15(24)25)20-16(26)13-6-3-7-21-17(27)10-4-1-2-5-11(10)18(28)22(13)21/h1-2,4-5,12-13H,3,6-9H2,(H,20,26)(H,24,25)/t12?,13-/m0/s1
InChIKeySRHPVTLBZBSPTJ-ABLWVSNPSA-N
XLogP-0.00
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 59553505) is 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is O=C(O)CC(NC(=O)[C@@H]1CCCn2c(=O)c3ccccc3c(=O)n21)C(=O)CF.
What is the InChIKey of 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is SRHPVTLBZBSPTJ-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H18FN3O6/c19-9-14(23)12(8-15(24)25)20-16(26)13-6-3-7-21-17(27)10-4-1-2-5-11(10)18(28)22(13)21/h1-2,4-5,12-13H,3,6-9H2,(H,20,26)(H,24,25)/t12?,13-/m0/s1.
What are the key properties of 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 391.36 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 59553505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).