4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one

C28H29ClF2N4O5 — CID 158574627

IUPAC4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one
SMILESCOc1cc2c(N3CCOCC3)c[nH]c(=O)c2cc1F.COc1cc2c(N3CCOCC3)cnc(Cl)c2cc1F
InChIInChI=1S/C14H14ClFN2O2.C14H15FN2O3/c1-19-13-7-9-10(6-11(13)16)14(15)17-8-12(9)18-2-4-20-5-3-18;1-19-13-7-9-10(6-11(13)15)14(18)16-8-12(9)17-2-4-20-5-3-17/h6-8H,2-5H2,1H3;6-8H,2-5H2,1H3,(H,16,18)
InChIKeyHSMWELXACSVOPZ-UHFFFAOYSA-N
MW575.01 g/mol
LogP4.38
Rot. Bonds4

About 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one

4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one (PubChem CID 158574627) has the molecular formula C28H29ClF2N4O5 and a molecular weight of 575.01 g/mol. Its IUPAC name is 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one
PubChem CID158574627
Molecular FormulaC28H29ClF2N4O5
Molecular Weight575.01 g/mol
Exact Mass574.18
IUPAC Name4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one
SMILESCOc1cc2c(N3CCOCC3)c[nH]c(=O)c2cc1F.COc1cc2c(N3CCOCC3)cnc(Cl)c2cc1F
InChIInChI=1S/C14H14ClFN2O2.C14H15FN2O3/c1-19-13-7-9-10(6-11(13)16)14(15)17-8-12(9)18-2-4-20-5-3-18;1-19-13-7-9-10(6-11(13)15)14(18)16-8-12(9)17-2-4-20-5-3-17/h6-8H,2-5H2,1H3;6-8H,2-5H2,1H3,(H,16,18)
InChIKeyHSMWELXACSVOPZ-UHFFFAOYSA-N
XLogP4.38
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.01
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

EDG-MED-ba1ac7b9-20
CID 156906572
2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide
CID 169408327
2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
CID 169408350
N-[6-chloro-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-4-methoxy-3-(trifluoromethyl)benzamide
CID 117609830
EDJ-MED-ee07cf00-12
CID 156906553
2-(3-chlorophenyl)-N-{7-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
CID 169408364
8-[2-Amino-5-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2,4-dimethylpentoxy]-4,5-dimethylbenzo[c][1,7]naphthyridin-6-one
CID 134535343
1-chloro-4-iodo-6-methoxyisoquinoline;1-chloro-6-methoxyisoquinoline;1-chloro-6-methoxy-4-(trifluoromethyl)isoquinoline;4-iodo-6-methoxy-2H-isoquinolin-1-one;6-methoxy-2H-isoquinolin-1-one
CID 157587650
2-(2-Chloro-4-methyl-3-pyridinyl)-7-fluoro-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one
CID 163231933
6-[(5-Amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 169002004
N-[8-(2-chloro-5-methoxyphenyl)-7-fluoro-4-morpholin-4-ylquinolin-3-yl]quinoline-4-carboxamide
CID 176206310
N-(6-chloro-3-pyridinyl)-3-fluoro-4-naphthalen-2-yloxybenzamide
CID 10222151

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one?
The IUPAC name of 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one (CID 158574627) is 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one?
The canonical SMILES for 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one is COc1cc2c(N3CCOCC3)c[nH]c(=O)c2cc1F.COc1cc2c(N3CCOCC3)cnc(Cl)c2cc1F.
What is the InChIKey of 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one?
The InChIKey is HSMWELXACSVOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2.C14H15FN2O3/c1-19-13-7-9-10(6-11(13)16)14(15)17-8-12(9)18-2-4-20-5-3-18;1-19-13-7-9-10(6-11(13)15)14(18)16-8-12(9)17-2-4-20-5-3-17/h6-8H,2-5H2,1H3;6-8H,2-5H2,1H3,(H,16,18).
What are the key properties of 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one?
4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one has a molecular weight of 575.01 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-7-fluoro-6-methoxyisoquinolin-4-yl)morpholine;7-fluoro-6-methoxy-4-morpholin-4-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 158574627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).