N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

C22H22ClFN2O4 — CID 22422729

IUPACN-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)Nc3ccc(F)c(Cl)c3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C22H22ClFN2O4/c1-12(2)10-26-11-16(21(27)25-13-5-6-18(24)17(23)7-13)14-8-19(29-3)20(30-4)9-15(14)22(26)28/h5-9,11-12H,10H2,1-4H3,(H,25,27)
InChIKeyDLAHCSFADPNRHL-UHFFFAOYSA-N
MW432.88 g/mol
LogP4.72
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 22422729) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID22422729
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)Nc3ccc(F)c(Cl)c3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C22H22ClFN2O4/c1-12(2)10-26-11-16(21(27)25-13-5-6-18(24)17(23)7-13)14-8-19(29-3)20(30-4)9-15(14)22(26)28/h5-9,11-12H,10H2,1-4H3,(H,25,27)
InChIKeyDLAHCSFADPNRHL-UHFFFAOYSA-N
XLogP4.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422502
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 3237553
N-(3-chloro-4-fluorophenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100713672
N-(3-chloro-4-fluorophenyl)-2,4-dimethoxybenzamide
CID 4674672
5-chloro-2-methoxy-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 1026498
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452587
N-(3-chloro-4-methoxyphenyl)-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 53209384
N-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599387
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 5322754
1-acetyl-N-(3-chloro-4-fluorophenyl)-5-methoxyindole-3-carboxamide
CID 113212801
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (CID 22422729) is N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is COc1cc2c(C(=O)Nc3ccc(F)c(Cl)c3)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is DLAHCSFADPNRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-12(2)10-26-11-16(21(27)25-13-5-6-18(24)17(23)7-13)14-8-19(29-3)20(30-4)9-15(14)22(26)28/h5-9,11-12H,10H2,1-4H3,(H,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 432.88 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22422729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).