(Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C44H56FN9O3 — CID 172596329

About (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596329) has the molecular formula C44H56FN9O3 and a molecular weight of 777.99 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596329
• Molecular Formula: C44H56FN9O3
• Molecular Weight: 777.99 g/mol
• Exact Mass: 777.45
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: C/C=C1C(=N/C(C)C)\C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CC(C)C4)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C44H56FN9O3/c1-9-30-32(45)14-13-28-19-34(55)49-40(36(28)30)35-27(6)38-37(31(10-2)39(35)48-25(3)4)41(53-17-12-16-47-29(23-53)20-33(46)42(56)52(7)8)51-43(50-38)57-24-44-15-11-18-54(44)22-26(5)21-44/h10,13-14,19-20,25-26H,9,11-12,15-18,21-24,46H2,1-8H3,(H,49,55)/b31-10-,33-20-,48-39+
• InChIKey: IQOGIKRHQCMORY-MBKSTDESSA-N
• XLogP: 6.05
• TPSA: 145.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.99
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596329) is (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is C/C=C1C(=N/C(C)C)\C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CC(C)C4)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.

What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is IQOGIKRHQCMORY-MBKSTDESSA-N. The full InChI is InChI=1S/C44H56FN9O3/c1-9-30-32(45)14-13-28-19-34(55)49-40(36(28)30)35-27(6)38-37(31(10-2)39(35)48-25(3)4)41(53-17-12-16-47-29(23-53)20-33(46)42(56)52(7)8)51-43(50-38)57-24-44-15-11-18-54(44)22-26(5)21-44/h10,13-14,19-20,25-26H,9,11-12,15-18,21-24,46H2,1-8H3,(H,49,55)/b31-10-,33-20-,48-39+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 777.99 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).