(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H27F2N3O2 — CID 143059567

IUPAC(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccccc1F)Cc1ccccc1F
InChIInChI=1S/C27H27F2N3O2/c28-23-11-5-3-8-19(23)13-22(30)15-26(33)32-17-21-10-2-1-7-18(21)14-25(32)27(34)31-16-20-9-4-6-12-24(20)29/h1-12,22,25H,13-17,30H2,(H,31,34)/t22?,25-/m0/s1
InChIKeyHPYSORNKTMKGTN-TUXUZCGSSA-N
MW463.53 g/mol
LogP3.49
Rot. Bonds7

About (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 143059567) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID143059567
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccccc1F)Cc1ccccc1F
InChIInChI=1S/C27H27F2N3O2/c28-23-11-5-3-8-19(23)13-22(30)15-26(33)32-17-21-10-2-1-7-18(21)14-25(32)27(34)31-16-20-9-4-6-12-24(20)29/h1-12,22,25H,13-17,30H2,(H,31,34)/t22?,25-/m0/s1
InChIKeyHPYSORNKTMKGTN-TUXUZCGSSA-N
XLogP3.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 143059637
(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059561
(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30659374
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one
CID 73048406
(3R)-2-(benzenesulfonyl)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484646
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 143138882
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527860
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10114757
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 143059567) is (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccccc1F)Cc1ccccc1F.
What is the InChIKey of (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HPYSORNKTMKGTN-TUXUZCGSSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c28-23-11-5-3-8-19(23)13-22(30)15-26(33)32-17-21-10-2-1-7-18(21)14-25(32)27(34)31-16-20-9-4-6-12-24(20)29/h1-12,22,25H,13-17,30H2,(H,31,34)/t22?,25-/m0/s1.
What are the key properties of (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 143059567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).