4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one

C14H16FN3O2 — CID 154519900

IUPAC4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one
SMILESCNc1[nH]c(=O)c2cc(F)ccc2c1C(=O)CN(C)C
InChIInChI=1S/C14H16FN3O2/c1-16-13-12(11(19)7-18(2)3)9-5-4-8(15)6-10(9)14(20)17-13/h4-6H,7H2,1-3H3,(H2,16,17,20)
InChIKeyKSCLSDMHMVHKSE-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.45
Rot. Bonds4

About 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one

4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one (PubChem CID 154519900) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one
PubChem CID154519900
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one
SMILESCNc1[nH]c(=O)c2cc(F)ccc2c1C(=O)CN(C)C
InChIInChI=1S/C14H16FN3O2/c1-16-13-12(11(19)7-18(2)3)9-5-4-8(15)6-10(9)14(20)17-13/h4-6H,7H2,1-3H3,(H2,16,17,20)
InChIKeyKSCLSDMHMVHKSE-UHFFFAOYSA-N
XLogP1.45
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one?
The IUPAC name of 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one (CID 154519900) is 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one is CNc1[nH]c(=O)c2cc(F)ccc2c1C(=O)CN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one?
The InChIKey is KSCLSDMHMVHKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-16-13-12(11(19)7-18(2)3)9-5-4-8(15)6-10(9)14(20)17-13/h4-6H,7H2,1-3H3,(H2,16,17,20).
What are the key properties of 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one?
4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one has a molecular weight of 277.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)acetyl]-7-fluoro-3-(methylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 154519900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).