(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone

C19H22FN3OS — CID 77082839

IUPAC(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1cnc(CN2CCCC2)s1
InChIInChI=1S/C19H22FN3OS/c1-13-16-10-15(20)5-4-14(16)6-9-23(13)19(24)17-11-21-18(25-17)12-22-7-2-3-8-22/h4-5,10-11,13H,2-3,6-9,12H2,1H3
InChIKeyPGPFBTLFZOWTDW-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.64
Rot. Bonds3

About (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone

(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 77082839) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
PubChem CID77082839
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1cnc(CN2CCCC2)s1
InChIInChI=1S/C19H22FN3OS/c1-13-16-10-15(20)5-4-14(16)6-9-23(13)19(24)17-11-21-18(25-17)12-22-7-2-3-8-22/h4-5,10-11,13H,2-3,6-9,12H2,1H3
InChIKeyPGPFBTLFZOWTDW-UHFFFAOYSA-N
XLogP3.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
CID 97079841
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 176505258
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
CID 84584149
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416501
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 96521690
methyl 4-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570175
methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570176
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954520
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone (CID 77082839) is (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone is CC1c2cc(F)ccc2CCN1C(=O)c1cnc(CN2CCCC2)s1.
What is the InChIKey of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is PGPFBTLFZOWTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-13-16-10-15(20)5-4-14(16)6-9-23(13)19(24)17-11-21-18(25-17)12-22-7-2-3-8-22/h4-5,10-11,13H,2-3,6-9,12H2,1H3.
What are the key properties of (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone?
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 359.47 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 77082839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).