(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H17BrFN3O2 — CID 40794927

IUPAC(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFN3O2/c19-13-5-6-15(14(20)8-13)22-17(24)10-23-9-12-4-2-1-3-11(12)7-16(23)18(21)25/h1-6,8,16H,7,9-10H2,(H2,21,25)(H,22,24)/t16-/m0/s1
InChIKeyMSUOLPYIECJGLE-INIZCTEOSA-N
MW406.26 g/mol
LogP2.44
Rot. Bonds4

About (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40794927) has the molecular formula C18H17BrFN3O2 and a molecular weight of 406.26 g/mol. Its IUPAC name is (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID40794927
Molecular FormulaC18H17BrFN3O2
Molecular Weight406.26 g/mol
Exact Mass405.05
IUPAC Name(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFN3O2/c19-13-5-6-15(14(20)8-13)22-17(24)10-23-9-12-4-2-1-3-11(12)7-16(23)18(21)25/h1-6,8,16H,7,9-10H2,(H2,21,25)(H,22,24)/t16-/m0/s1
InChIKeyMSUOLPYIECJGLE-INIZCTEOSA-N
XLogP2.44
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934902
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381750
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51203214
2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17437916
(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794446
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 84830532
methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112805050
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40794927) is (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MSUOLPYIECJGLE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17BrFN3O2/c19-13-5-6-15(14(20)8-13)22-17(24)10-23-9-12-4-2-1-3-11(12)7-16(23)18(21)25/h1-6,8,16H,7,9-10H2,(H2,21,25)(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 406.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40794927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).