2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide

C30H29FN2O5 — CID 42860502

IUPAC2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccco1)CC2)C(=O)N(C)Cc1ccco1
InChIInChI=1S/C30H29FN2O5/c1-3-26(29(34)32(2)19-24-6-4-16-36-24)38-23-13-10-20-14-15-33(30(35)27-7-5-17-37-27)28(25(20)18-23)21-8-11-22(31)12-9-21/h4-13,16-18,26,28H,3,14-15,19H2,1-2H3
InChIKeyGEGIEDBKCKIVRA-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.62
Rot. Bonds8

About 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide

2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide (PubChem CID 42860502) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
PubChem CID42860502
Molecular FormulaC30H29FN2O5
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Name2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccco1)CC2)C(=O)N(C)Cc1ccco1
InChIInChI=1S/C30H29FN2O5/c1-3-26(29(34)32(2)19-24-6-4-16-36-24)38-23-13-10-20-14-15-33(30(35)27-7-5-17-37-27)28(25(20)18-23)21-8-11-22(31)12-9-21/h4-13,16-18,26,28H,3,14-15,19H2,1-2H3
InChIKeyGEGIEDBKCKIVRA-UHFFFAOYSA-N
XLogP5.62
TPSA76.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 42860626
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93291779
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93334833
(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335744
(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334992
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
CID 42860099
(2S)-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 93335245
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93336269
(2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 92987805
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
CID 93291829
(2S)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 93335155
(2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide
CID 93291817

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?
The IUPAC name of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide (CID 42860502) is 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide is CCC(Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccco1)CC2)C(=O)N(C)Cc1ccco1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?
The InChIKey is GEGIEDBKCKIVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-3-26(29(34)32(2)19-24-6-4-16-36-24)38-23-13-10-20-14-15-33(30(35)27-7-5-17-37-27)28(25(20)18-23)21-8-11-22(31)12-9-21/h4-13,16-18,26,28H,3,14-15,19H2,1-2H3.
What are the key properties of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide has a molecular weight of 516.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide is sourced from PubChem (CID 42860502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).