(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine

C63H76ClF2N3O4 — CID 163875128

IUPAC(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine
SMILESCC(C)C[C@](C)(Cc1ccccc1)C(=O)Cl.CC(C)C[C@](C)(Cc1ccccc1)C(=O)O.Cc1nc2c(F)cccc2cc1CC(=O)[C@@](C)(Cc1ccccc1)CC(C)C.Cc1nc2c(F)cccc2cc1N
InChIInChI=1S/C25H28FNO.C14H19ClO.C14H20O2.C10H9FN2/c1-17(2)15-25(4,16-19-9-6-5-7-10-19)23(28)14-21-13-20-11-8-12-22(26)24(20)27-18(21)3;2*1-11(2)9-14(3,13(15)16)10-12-7-5-4-6-8-12;1-6-9(12)5-7-3-2-4-8(11)10(7)13-6/h5-13,17H,14-16H2,1-4H3;4-8,11H,9-10H2,1-3H3;4-8,11H,9-10H2,1-3H3,(H,15,16);2-5H,12H2,1H3/t25-;2*14-;/m111./s1
InChIKeyPOFHNIJJMFIEAN-RADVMTEOSA-N
MW1012.77 g/mol
LogP15.77
Rot. Bonds17

About (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine

(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine (PubChem CID 163875128) has the molecular formula C63H76ClF2N3O4 and a molecular weight of 1012.77 g/mol. Its IUPAC name is (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine.

Molecular Properties

Compound Name(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine
PubChem CID163875128
Molecular FormulaC63H76ClF2N3O4
Molecular Weight1012.77 g/mol
Exact Mass1011.55
IUPAC Name(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine
SMILESCC(C)C[C@](C)(Cc1ccccc1)C(=O)Cl.CC(C)C[C@](C)(Cc1ccccc1)C(=O)O.Cc1nc2c(F)cccc2cc1CC(=O)[C@@](C)(Cc1ccccc1)CC(C)C.Cc1nc2c(F)cccc2cc1N
InChIInChI=1S/C25H28FNO.C14H19ClO.C14H20O2.C10H9FN2/c1-17(2)15-25(4,16-19-9-6-5-7-10-19)23(28)14-21-13-20-11-8-12-22(26)24(20)27-18(21)3;2*1-11(2)9-14(3,13(15)16)10-12-7-5-4-6-8-12;1-6-9(12)5-7-3-2-4-8(11)10(7)13-6/h5-13,17H,14-16H2,1-4H3;4-8,11H,9-10H2,1-3H3;4-8,11H,9-10H2,1-3H3,(H,15,16);2-5H,12H2,1H3/t25-;2*14-;/m111./s1
InChIKeyPOFHNIJJMFIEAN-RADVMTEOSA-N
XLogP15.77
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.77
LogP ≤ 515.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine with MolForge

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Related Compounds

(2R)-2-benzyl-2,4-dimethylpentanoyl chloride
CID 146469685
N-(8-fluoro-2-methylquinolin-3-yl)-2-[(3-fluorophenyl)methyl]-2,4-dimethylpentanamide
CID 147176435
2-benzyl-N-(8-fluoro-2-methylquinolin-3-yl)-2-methylpent-4-ynamide
CID 146818531
2-benzyl-N-(8-fluoro-2-methylquinolin-3-yl)-2,4-dimethylpent-4-enamide
CID 146469708
1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
CID 163552936
2-[(2R)-2,4-dimethyl-1-phenylpentan-2-yl]-8-fluoroquinoline
CID 175915159
N-(2,4-dimethyl-1-phenylpentan-2-yl)-2,3-difluoroquinoline-8-carboxamide
CID 146249225
3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one
CID 160947935
6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
CID 163890575
3-[(2-tert-butyl-3-fluorophenyl)methyl]-8-fluoro-2-methylquinoline
CID 138738878
2-benzyl-N-(8-fluoroquinolin-3-yl)-2,4,4-trimethylpentanamide
CID 166964989
8-fluoro-2-methylquinoline-3-carboxylic acid;hydrochloride
CID 119031045

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine?
The IUPAC name of (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine (CID 163875128) is (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine.
What is the SMILES notation for (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine?
The canonical SMILES for (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine is CC(C)C[C@](C)(Cc1ccccc1)C(=O)Cl.CC(C)C[C@](C)(Cc1ccccc1)C(=O)O.Cc1nc2c(F)cccc2cc1CC(=O)[C@@](C)(Cc1ccccc1)CC(C)C.Cc1nc2c(F)cccc2cc1N.
What is the InChIKey of (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine?
The InChIKey is POFHNIJJMFIEAN-RADVMTEOSA-N. The full InChI is InChI=1S/C25H28FNO.C14H19ClO.C14H20O2.C10H9FN2/c1-17(2)15-25(4,16-19-9-6-5-7-10-19)23(28)14-21-13-20-11-8-12-22(26)24(20)27-18(21)3;2*1-11(2)9-14(3,13(15)16)10-12-7-5-4-6-8-12;1-6-9(12)5-7-3-2-4-8(11)10(7)13-6/h5-13,17H,14-16H2,1-4H3;4-8,11H,9-10H2,1-3H3;4-8,11H,9-10H2,1-3H3,(H,15,16);2-5H,12H2,1H3/t25-;2*14-;/m111./s1.
What are the key properties of (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine?
(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine has a molecular weight of 1012.77 g/mol, XLogP of 15.77, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine is sourced from PubChem (CID 163875128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).