(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H18FN3O2 — CID 95044684

IUPAC(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c2ccc(F)cc2n1
InChIInChI=1S/C21H18FN3O2/c1-12-8-17(16-7-6-15(22)10-18(16)24-12)21(27)25-11-14-5-3-2-4-13(14)9-19(25)20(23)26/h2-8,10,19H,9,11H2,1H3,(H2,23,26)/t19-/m0/s1
InChIKeyDOMGJYGSFHSEDQ-IBGZPJMESA-N
MW363.39 g/mol
LogP2.73
Rot. Bonds2

About (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95044684) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95044684
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c2ccc(F)cc2n1
InChIInChI=1S/C21H18FN3O2/c1-12-8-17(16-7-6-15(22)10-18(16)24-12)21(27)25-11-14-5-3-2-4-13(14)9-19(25)20(23)26/h2-8,10,19H,9,11H2,1H3,(H2,23,26)/t19-/m0/s1
InChIKeyDOMGJYGSFHSEDQ-IBGZPJMESA-N
XLogP2.73
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95274650
(7-fluoro-2-methylquinolin-4-yl)-[2-(4-fluorophenyl)azetidin-1-yl]methanone
CID 70738729
(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxamide
CID 94512731
2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75511775
(3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125151442
(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868099
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 164695238
(7-fluoro-2-methylquinolin-4-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 96574367
(3S)-2-(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136580771
(7-fluoro-2-methylquinolin-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 55604624
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
(7-fluoro-2-methylquinolin-4-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 70740511

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95044684) is (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c2ccc(F)cc2n1.
What is the InChIKey of (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DOMGJYGSFHSEDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-12-8-17(16-7-6-15(22)10-18(16)24-12)21(27)25-11-14-5-3-2-4-13(14)9-19(25)20(23)26/h2-8,10,19H,9,11H2,1H3,(H2,23,26)/t19-/m0/s1.
What are the key properties of (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 363.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95044684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).