6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C23H21ClFN3O3S — CID 169423147

IUPAC6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(F)CC2)Cc2ccc(Cl)cc21
InChIInChI=1S/C23H21ClFN3O3S/c24-17-6-5-16-12-28(32(30,31)14-23(25)7-8-23)13-20(19(16)9-17)22(29)27-21-11-26-10-15-3-1-2-4-18(15)21/h1-6,9-11,20H,7-8,12-14H2,(H,27,29)
InChIKeyXCUJGDYLVVDAJM-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.26
Rot. Bonds5

About 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 169423147) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID169423147
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC Name6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(F)CC2)Cc2ccc(Cl)cc21
InChIInChI=1S/C23H21ClFN3O3S/c24-17-6-5-16-12-28(32(30,31)14-23(25)7-8-23)13-20(19(16)9-17)22(29)27-21-11-26-10-15-3-1-2-4-18(15)21/h1-6,9-11,20H,7-8,12-14H2,(H,27,29)
InChIKeyXCUJGDYLVVDAJM-UHFFFAOYSA-N
XLogP4.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]propanamide
CID 118373769
MAT-POS-e194df51-1
CID 156906151
EDJ-MED-b7309adf-1
CID 156906267
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
JIN-POS-6dc588a4-13
CID 156906375
2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
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
(4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169423078
MAT-POS-5cd9ea36-11
CID 169423132

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 169423147) is 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(F)CC2)Cc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is XCUJGDYLVVDAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c24-17-6-5-16-12-28(32(30,31)14-23(25)7-8-23)13-20(19(16)9-17)22(29)27-21-11-26-10-15-3-1-2-4-18(15)21/h1-6,9-11,20H,7-8,12-14H2,(H,27,29).
What are the key properties of 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1-fluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169423147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).