6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one

C16H16F2N2O3 — CID 128988153

IUPAC6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one
SMILESCc1cc(F)cc2c(=O)c(C(=O)N3C[C@@H](F)C[C@H]3CO)c[nH]c12
InChIInChI=1S/C16H16F2N2O3/c1-8-2-9(17)4-12-14(8)19-5-13(15(12)22)16(23)20-6-10(18)3-11(20)7-21/h2,4-5,10-11,21H,3,6-7H2,1H3,(H,19,22)/t10-,11-/m0/s1
InChIKeyYLZGPKWPSCKZBC-QWRGUYRKSA-N
MW322.31 g/mol
LogP1.52
Rot. Bonds2

About 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one

6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one (PubChem CID 128988153) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one
PubChem CID128988153
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one
SMILESCc1cc(F)cc2c(=O)c(C(=O)N3C[C@@H](F)C[C@H]3CO)c[nH]c12
InChIInChI=1S/C16H16F2N2O3/c1-8-2-9(17)4-12-14(8)19-5-13(15(12)22)16(23)20-6-10(18)3-11(20)7-21/h2,4-5,10-11,21H,3,6-7H2,1H3,(H,19,22)/t10-,11-/m0/s1
InChIKeyYLZGPKWPSCKZBC-QWRGUYRKSA-N
XLogP1.52
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one (CID 128988153) is 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one is Cc1cc(F)cc2c(=O)c(C(=O)N3C[C@@H](F)C[C@H]3CO)c[nH]c12.
What is the InChIKey of 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one?
The InChIKey is YLZGPKWPSCKZBC-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-8-2-9(17)4-12-14(8)19-5-13(15(12)22)16(23)20-6-10(18)3-11(20)7-21/h2,4-5,10-11,21H,3,6-7H2,1H3,(H,19,22)/t10-,11-/m0/s1.
What are the key properties of 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one?
6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one has a molecular weight of 322.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one is sourced from PubChem (CID 128988153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).