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

C23H20ClFN4O3 — CID 169423297

IUPAC6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C23H20ClFN4O3/c1-2-27-21(30)12-29-11-19(18-8-14(24)3-5-17(18)23(29)32)22(31)28-20-10-26-9-13-7-15(25)4-6-16(13)20/h3-10,19H,2,11-12H2,1H3,(H,27,30)(H,28,31)
InChIKeyMWCSLVOBDWOZOF-UHFFFAOYSA-N
MW454.89 g/mol
LogP3.34
Rot. Bonds5

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

6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423297) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423297
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C23H20ClFN4O3/c1-2-27-21(30)12-29-11-19(18-8-14(24)3-5-17(18)23(29)32)22(31)28-20-10-26-9-13-7-15(25)4-6-16(13)20/h3-10,19H,2,11-12H2,1H3,(H,27,30)(H,28,31)
InChIKeyMWCSLVOBDWOZOF-UHFFFAOYSA-N
XLogP3.34
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423297) is 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MWCSLVOBDWOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c1-2-27-21(30)12-29-11-19(18-8-14(24)3-5-17(18)23(29)32)22(31)28-20-10-26-9-13-7-15(25)4-6-16(13)20/h3-10,19H,2,11-12H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 454.89 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).