6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide

C20H16ClFN2O3 — CID 156906329

IUPAC6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCOc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1
InChIInChI=1S/C20H16ClFN2O3/c1-26-12-3-2-11-9-23-10-18(14(11)6-12)24-20(25)13-4-5-27-19-8-17(22)16(21)7-15(13)19/h2-3,6-10,13H,4-5H2,1H3,(H,24,25)
InChIKeyKZEBYUBBYZGMBN-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.54
Rot. Bonds3

About 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide

6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 156906329) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound Name6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID156906329
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCOc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1
InChIInChI=1S/C20H16ClFN2O3/c1-26-12-3-2-11-9-23-10-18(14(11)6-12)24-20(25)13-4-5-27-19-8-17(22)16(21)7-15(13)19/h2-3,6-10,13H,4-5H2,1H3,(H,24,25)
InChIKeyKZEBYUBBYZGMBN-UHFFFAOYSA-N
XLogP4.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide (CID 156906329) is 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide is COc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1.
What is the InChIKey of 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is KZEBYUBBYZGMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-26-12-3-2-11-9-23-10-18(14(11)6-12)24-20(25)13-4-5-27-19-8-17(22)16(21)7-15(13)19/h2-3,6-10,13H,4-5H2,1H3,(H,24,25).
What are the key properties of 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide?
6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 386.81 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 156906329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).