(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione

C19H19FN4O3 — CID 69317778

IUPAC(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione
SMILESN[C@H]1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O
InChIInChI=1S/C19H19FN4O3/c20-13-6-5-10(8-16(13)24-17(25)9-14(21)19(24)27)7-15-11-3-1-2-4-12(11)18(26)23-22-15/h5-6,8,14H,1-4,7,9,21H2,(H,23,26)/t14-/m0/s1
InChIKeyMMKHZMKQDWSTJX-AWEZNQCLSA-N
MW370.38 g/mol
LogP0.97
Rot. Bonds3

About (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione

(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 69317778) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione
PubChem CID69317778
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione
SMILESN[C@H]1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O
InChIInChI=1S/C19H19FN4O3/c20-13-6-5-10(8-16(13)24-17(25)9-14(21)19(24)27)7-15-11-3-1-2-4-12(11)18(26)23-22-15/h5-6,8,14H,1-4,7,9,21H2,(H,23,26)/t14-/m0/s1
InChIKeyMMKHZMKQDWSTJX-AWEZNQCLSA-N
XLogP0.97
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione (CID 69317778) is (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione is N[C@H]1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O.
What is the InChIKey of (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is MMKHZMKQDWSTJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19FN4O3/c20-13-6-5-10(8-16(13)24-17(25)9-14(21)19(24)27)7-15-11-3-1-2-4-12(11)18(26)23-22-15/h5-6,8,14H,1-4,7,9,21H2,(H,23,26)/t14-/m0/s1.
What are the key properties of (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione?
(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 370.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 69317778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).