1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide

C20H13ClFN3O2 — CID 173475587

IUPAC1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide
SMILES[H]/N=C(\C#C)NC(=O)c1ccc2c(F)cnc(-c3ccc(Cl)cc3OC)c2c1
InChIInChI=1S/C20H13ClFN3O2/c1-3-18(23)25-20(26)11-4-6-13-15(8-11)19(24-10-16(13)22)14-7-5-12(21)9-17(14)27-2/h1,4-10H,2H3,(H2,23,25,26)
InChIKeyJFPUMBRCHPSKRM-UHFFFAOYSA-N
MW381.79 g/mol
LogP4.04
Rot. Bonds3

About 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide

1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide (PubChem CID 173475587) has the molecular formula C20H13ClFN3O2 and a molecular weight of 381.79 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide
PubChem CID173475587
Molecular FormulaC20H13ClFN3O2
Molecular Weight381.79 g/mol
Exact Mass381.07
IUPAC Name1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide
SMILES[H]/N=C(\C#C)NC(=O)c1ccc2c(F)cnc(-c3ccc(Cl)cc3OC)c2c1
InChIInChI=1S/C20H13ClFN3O2/c1-3-18(23)25-20(26)11-4-6-13-15(8-11)19(24-10-16(13)22)14-7-5-12(21)9-17(14)27-2/h1,4-10H,2H3,(H2,23,25,26)
InChIKeyJFPUMBRCHPSKRM-UHFFFAOYSA-N
XLogP4.04
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate
CID 67961990
1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 67962015
methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961998
methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961573
5-chloro-2-(4-chloro-2-methoxyphenyl)pyrimidine
CID 174107373
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
CID 142175077
N-(4-chloro-2-fluorophenyl)-3-methoxy-4-methylbenzamide
CID 26690340
1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923444
methyl 4-chloro-1-(2-chloro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961988
1-(4-chloro-2-methoxyphenyl)-2,3,4,5,6-pentafluorobenzene
CID 118805876
methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
CID 67961581
N-(5-chloropyrazin-2-yl)-3-fluoro-4-methoxybenzamide
CID 104964229

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide?
The IUPAC name of 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide (CID 173475587) is 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide?
The canonical SMILES for 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide is [H]/N=C(\C#C)NC(=O)c1ccc2c(F)cnc(-c3ccc(Cl)cc3OC)c2c1.
What is the InChIKey of 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide?
The InChIKey is JFPUMBRCHPSKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2/c1-3-18(23)25-20(26)11-4-6-13-15(8-11)19(24-10-16(13)22)14-7-5-12(21)9-17(14)27-2/h1,4-10H,2H3,(H2,23,25,26).
What are the key properties of 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide?
1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide has a molecular weight of 381.79 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide is sourced from PubChem (CID 173475587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).