6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

C24H22ClFN4O3 — CID 169423238

IUPAC6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)
InChIKeyGHTWIRSPUGHMTO-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.73
Rot. Bonds6

About 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423238) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423238
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)
InChIKeyGHTWIRSPUGHMTO-UHFFFAOYSA-N
XLogP3.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 169423238) is 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GHTWIRSPUGHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).