(4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one

C24H27F3N4O3 — CID 144536340

IUPAC(4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one
SMILES[H]/N=C/C(=C\N)C1[C@@H](CONc2cccc(OC(F)(F)F)c2)c2ccccc2C(=O)N1CC(C)C
InChIInChI=1S/C24H27F3N4O3/c1-15(2)13-31-22(16(11-28)12-29)21(19-8-3-4-9-20(19)23(31)32)14-33-30-17-6-5-7-18(10-17)34-24(25,26)27/h3-12,15,21-22,28,30H,13-14,29H2,1-2H3/b16-12+,28-11+/t21-,22?/m0/s1
InChIKeyVYOWKFIESQNNPS-SYZCHPFUSA-N
MW476.50 g/mol
LogP4.69
Rot. Bonds9

About (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one

(4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 144536340) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID144536340
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name(4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one
SMILES[H]/N=C/C(=C\N)C1[C@@H](CONc2cccc(OC(F)(F)F)c2)c2ccccc2C(=O)N1CC(C)C
InChIInChI=1S/C24H27F3N4O3/c1-15(2)13-31-22(16(11-28)12-29)21(19-8-3-4-9-20(19)23(31)32)14-33-30-17-6-5-7-18(10-17)34-24(25,26)27/h3-12,15,21-22,28,30H,13-14,29H2,1-2H3/b16-12+,28-11+/t21-,22?/m0/s1
InChIKeyVYOWKFIESQNNPS-SYZCHPFUSA-N
XLogP4.69
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one (CID 144536340) is (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one is [H]/N=C/C(=C\N)C1[C@@H](CONc2cccc(OC(F)(F)F)c2)c2ccccc2C(=O)N1CC(C)C.
What is the InChIKey of (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VYOWKFIESQNNPS-SYZCHPFUSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-15(2)13-31-22(16(11-28)12-29)21(19-8-3-4-9-20(19)23(31)32)14-33-30-17-6-5-7-18(10-17)34-24(25,26)27/h3-12,15,21-22,28,30H,13-14,29H2,1-2H3/b16-12+,28-11+/t21-,22?/m0/s1.
What are the key properties of (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one?
(4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 476.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-4-[[3-(trifluoromethoxy)anilino]oxymethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 144536340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).