4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione

C14H19FN6O2 — CID 59074323

IUPAC4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione
SMILESCC(N)C1CCN(c2nc3c(c(N)c2F)C(=O)NC(=O)C3N)C1
InChIInChI=1S/C14H19FN6O2/c1-5(16)6-2-3-21(4-6)12-8(15)9(17)7-11(19-12)10(18)14(23)20-13(7)22/h5-6,10H,2-4,16,18H2,1H3,(H2,17,19)(H,20,22,23)
InChIKeyXEVSZNPUAPQRPG-UHFFFAOYSA-N
MW322.34 g/mol
LogP-0.75
Rot. Bonds2

About 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione

4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione (PubChem CID 59074323) has the molecular formula C14H19FN6O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione.

Molecular Properties

Compound Name4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione
PubChem CID59074323
Molecular FormulaC14H19FN6O2
Molecular Weight322.34 g/mol
Exact Mass322.16
IUPAC Name4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione
SMILESCC(N)C1CCN(c2nc3c(c(N)c2F)C(=O)NC(=O)C3N)C1
InChIInChI=1S/C14H19FN6O2/c1-5(16)6-2-3-21(4-6)12-8(15)9(17)7-11(19-12)10(18)14(23)20-13(7)22/h5-6,10H,2-4,16,18H2,1H3,(H2,17,19)(H,20,22,23)
InChIKeyXEVSZNPUAPQRPG-UHFFFAOYSA-N
XLogP-0.75
TPSA140.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione?
The IUPAC name of 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione (CID 59074323) is 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione.
What is the SMILES notation for 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione?
The canonical SMILES for 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione is CC(N)C1CCN(c2nc3c(c(N)c2F)C(=O)NC(=O)C3N)C1.
What is the InChIKey of 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione?
The InChIKey is XEVSZNPUAPQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6O2/c1-5(16)6-2-3-21(4-6)12-8(15)9(17)7-11(19-12)10(18)14(23)20-13(7)22/h5-6,10H,2-4,16,18H2,1H3,(H2,17,19)(H,20,22,23).
What are the key properties of 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione?
4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione has a molecular weight of 322.34 g/mol, XLogP of -0.75, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-fluoro-8H-1,6-naphthyridine-5,7-dione is sourced from PubChem (CID 59074323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).