(3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide

C16H16FN3O2 — CID 167880274

IUPAC(3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cc(F)cc3cccnc23)C[C@H]1C(N)=O
InChIInChI=1S/C16H16FN3O2/c1-9-7-20(8-13(9)15(18)21)16(22)12-6-11(17)5-10-3-2-4-19-14(10)12/h2-6,9,13H,7-8H2,1H3,(H2,18,21)/t9-,13-/m1/s1
InChIKeyZMSDMDMNRHZEOU-NOZJJQNGSA-N
MW301.32 g/mol
LogP1.57
Rot. Bonds2

About (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 167880274) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID167880274
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name(3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cc(F)cc3cccnc23)C[C@H]1C(N)=O
InChIInChI=1S/C16H16FN3O2/c1-9-7-20(8-13(9)15(18)21)16(22)12-6-11(17)5-10-3-2-4-19-14(10)12/h2-6,9,13H,7-8H2,1H3,(H2,18,21)/t9-,13-/m1/s1
InChIKeyZMSDMDMNRHZEOU-NOZJJQNGSA-N
XLogP1.57
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-fluoroquinolin-8-yl)-(3-methylazetidin-1-yl)methanone
CID 166218123
4-(6-fluoroquinoline-8-carbonyl)morpholine-2-carboxylic acid
CID 120526082
(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984224
(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953397
(3S,4S)-1-(5-fluoropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxamide
CID 128983967
4-(6-fluoroquinoline-8-carbonyl)-3-propan-2-ylpiperazin-2-one
CID 146124397
(3S,4S)-4-methyl-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)pyrrolidine-3-carboxamide
CID 128984238
(3S,4S)-4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 128984202
(3,5-dimethylpiperazin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119564484
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 128988770
(3-amino-5-methylpiperidin-1-yl)-quinolin-8-ylmethanone
CID 79994421
(3S)-1-(6-fluoroquinoline-8-carbonyl)-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 97252606

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide (CID 167880274) is (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(C(=O)c2cc(F)cc3cccnc23)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is ZMSDMDMNRHZEOU-NOZJJQNGSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-9-7-20(8-13(9)15(18)21)16(22)12-6-11(17)5-10-3-2-4-19-14(10)12/h2-6,9,13H,7-8H2,1H3,(H2,18,21)/t9-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167880274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).