1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one

C19H25FN2O2 — CID 125160342

IUPAC1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
SMILESC[C@@H]1c2cc(F)ccc2CCN1C(=O)CCN1CCCCCC1=O
InChIInChI=1S/C19H25FN2O2/c1-14-17-13-16(20)7-6-15(17)8-12-22(14)19(24)9-11-21-10-4-2-3-5-18(21)23/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m1/s1
InChIKeyFXVFAINWTBASHP-CQSZACIVSA-N
MW332.42 g/mol
LogP3.06
Rot. Bonds3

About 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one

1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one (PubChem CID 125160342) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
PubChem CID125160342
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
SMILESC[C@@H]1c2cc(F)ccc2CCN1C(=O)CCN1CCCCCC1=O
InChIInChI=1S/C19H25FN2O2/c1-14-17-13-16(20)7-6-15(17)8-12-22(14)19(24)9-11-21-10-4-2-3-5-18(21)23/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m1/s1
InChIKeyFXVFAINWTBASHP-CQSZACIVSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one (CID 125160342) is 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one is C[C@@H]1c2cc(F)ccc2CCN1C(=O)CCN1CCCCCC1=O.
What is the InChIKey of 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is FXVFAINWTBASHP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-14-17-13-16(20)7-6-15(17)8-12-22(14)19(24)9-11-21-10-4-2-3-5-18(21)23/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m1/s1.
What are the key properties of 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one?
1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 332.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 125160342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).