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

C22H18ClFN4O3 — CID 169408354

IUPAC(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1
InChIKeyZCROYMPHCXUWGH-GOSISDBHSA-N
MW440.86 g/mol
LogP2.95
Rot. Bonds4

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

(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169408354) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169408354
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1
InChIKeyZCROYMPHCXUWGH-GOSISDBHSA-N
XLogP2.95
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169408354) is (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZCROYMPHCXUWGH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1.
What are the key properties of (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 440.86 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169408354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).