methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate

C18H17FN2O3 — CID 96570176

IUPACmethyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCc3ccc(F)cc3[C@@H]2C)ccn1
InChIInChI=1S/C18H17FN2O3/c1-11-15-10-14(19)4-3-12(15)6-8-21(11)17(22)13-5-7-20-16(9-13)18(23)24-2/h3-5,7,9-11H,6,8H2,1-2H3/t11-/m0/s1
InChIKeyKTEKTZZWYIYRQZ-NSHDSACASA-N
MW328.34 g/mol
LogP2.77
Rot. Bonds2

About methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate

methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate (PubChem CID 96570176) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
PubChem CID96570176
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Namemethyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCc3ccc(F)cc3[C@@H]2C)ccn1
InChIInChI=1S/C18H17FN2O3/c1-11-15-10-14(19)4-3-12(15)6-8-21(11)17(22)13-5-7-20-16(9-13)18(23)24-2/h3-5,7,9-11H,6,8H2,1-2H3/t11-/m0/s1
InChIKeyKTEKTZZWYIYRQZ-NSHDSACASA-N
XLogP2.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570175
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
CID 96528884
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416501
2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide
CID 86954629
(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 176505258
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954520

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate (CID 96570176) is methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate is COC(=O)c1cc(C(=O)N2CCc3ccc(F)cc3[C@@H]2C)ccn1.
What is the InChIKey of methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate?
The InChIKey is KTEKTZZWYIYRQZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-11-15-10-14(19)4-3-12(15)6-8-21(11)17(22)13-5-7-20-16(9-13)18(23)24-2/h3-5,7,9-11H,6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate?
methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate has a molecular weight of 328.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 96570176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).