N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H15ClFN3O2 — CID 75434933

IUPACN-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)N2CCc3ccc(Cl)cc3C2)ccc1F
InChIInChI=1S/C17H15ClFN3O2/c18-12-2-1-10-5-6-22(9-11(10)7-12)17(24)21-13-3-4-15(19)14(8-13)16(20)23/h1-4,7-8H,5-6,9H2,(H2,20,23)(H,21,24)
InChIKeyPKCZOXRLMBSSIO-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.17
Rot. Bonds2

About N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 75434933) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID75434933
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC NameN-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)N2CCc3ccc(Cl)cc3C2)ccc1F
InChIInChI=1S/C17H15ClFN3O2/c18-12-2-1-10-5-6-22(9-11(10)7-12)17(24)21-13-3-4-15(19)14(8-13)16(20)23/h1-4,7-8H,5-6,9H2,(H2,20,23)(H,21,24)
InChIKeyPKCZOXRLMBSSIO-UHFFFAOYSA-N
XLogP3.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706442
N-(4-chlorophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxamide
CID 110647107
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
6-chloro-N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126791579
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
N-(3,4-dichlorophenyl)-6-fluoro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 162376975
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162376952
2,5-dichloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942977
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16942820
2,4-dichloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943511

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 75434933) is N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide is NC(=O)c1cc(NC(=O)N2CCc3ccc(Cl)cc3C2)ccc1F.
What is the InChIKey of N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PKCZOXRLMBSSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c18-12-2-1-10-5-6-22(9-11(10)7-12)17(24)21-13-3-4-15(19)14(8-13)16(20)23/h1-4,7-8H,5-6,9H2,(H2,20,23)(H,21,24).
What are the key properties of N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 347.78 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 75434933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).