N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride

C28H34FN7O3 — CID 149073035

IUPACN-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride
SMILESCOc1cc2c(cc1C(=O)NC1C=CC=C(C3=NN=CC=CN3[C@H](C)CO)N1)CN(/C(C)=C/N=C(\C)F)CC2
InChIInChI=1S/C28H34FN7O3/c1-18(15-30-20(3)29)35-12-9-21-14-25(39-4)23(13-22(21)16-35)28(38)33-26-8-5-7-24(32-26)27-34-31-10-6-11-36(27)19(2)17-37/h5-8,10-11,13-15,19,26,32,37H,9,12,16-17H2,1-4H3,(H,33,38)/b18-15+,30-20+/t19-,26?/m1/s1
InChIKeyQOJCDAQXZNFZHK-MFGJYCDPSA-N
MW535.62 g/mol
LogP3.00
Rot. Bonds8

About N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride

N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride (PubChem CID 149073035) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride.

Molecular Properties

Compound NameN-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride
PubChem CID149073035
Molecular FormulaC28H34FN7O3
Molecular Weight535.62 g/mol
Exact Mass535.27
IUPAC NameN-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride
SMILESCOc1cc2c(cc1C(=O)NC1C=CC=C(C3=NN=CC=CN3[C@H](C)CO)N1)CN(/C(C)=C/N=C(\C)F)CC2
InChIInChI=1S/C28H34FN7O3/c1-18(15-30-20(3)29)35-12-9-21-14-25(39-4)23(13-22(21)16-35)28(38)33-26-8-5-7-24(32-26)27-34-31-10-6-11-36(27)19(2)17-37/h5-8,10-11,13-15,19,26,32,37H,9,12,16-17H2,1-4H3,(H,33,38)/b18-15+,30-20+/t19-,26?/m1/s1
InChIKeyQOJCDAQXZNFZHK-MFGJYCDPSA-N
XLogP3.00
TPSA114.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride with MolForge

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Related Compounds

ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155700525
7-N-[6-[(E)-[(E)-4,4-dimethylpentylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-2-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155158250
N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158070
2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700504
7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146564787
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483614
7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146564836
2-(cyclopropanecarbonyl)-N-[(3Z,5Z,7E)-8-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylnona-3,5,7-trien-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;2-methylpropane
CID 155700696
6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700441
7-N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 142483794
6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94030524

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride?
The IUPAC name of N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride (CID 149073035) is N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride.
What is the SMILES notation for N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride?
The canonical SMILES for N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride is COc1cc2c(cc1C(=O)NC1C=CC=C(C3=NN=CC=CN3[C@H](C)CO)N1)CN(/C(C)=C/N=C(\C)F)CC2.
What is the InChIKey of N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride?
The InChIKey is QOJCDAQXZNFZHK-MFGJYCDPSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-18(15-30-20(3)29)35-12-9-21-14-25(39-4)23(13-22(21)16-35)28(38)33-26-8-5-7-24(32-26)27-34-31-10-6-11-36(27)19(2)17-37/h5-8,10-11,13-15,19,26,32,37H,9,12,16-17H2,1-4H3,(H,33,38)/b18-15+,30-20+/t19-,26?/m1/s1.
What are the key properties of N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride?
N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride has a molecular weight of 535.62 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride is sourced from PubChem (CID 149073035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).