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

C24H22ClFN4O3 — CID 169423249

IUPAC6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyMMRWQEDBDJLRBA-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.73
Rot. Bonds5

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

6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423249) 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-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423249
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyMMRWQEDBDJLRBA-UHFFFAOYSA-N
XLogP3.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

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MAT-POS-61f37a1a-5
CID 156906249
MAT-POS-64942dd0-3
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EDJ-MED-d1555997-1
CID 156906283
JIN-POS-6dc588a4-13
CID 156906375
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CID 156906712
RAL-THA-2d450e86-14
CID 156906720
PET-UNK-dd44aeb6-1
CID 156907011
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
MAT-POS-5cd9ea36-11
CID 169423132

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 169423249) is 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)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-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is CC(C)NC(=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-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MMRWQEDBDJLRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(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-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 3.73, 5 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-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).