(Z)-2-amino-3-[1-[(5Z)-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-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

C45H55FN8O3 — CID 172596554

About (Z)-2-amino-3-[1-[(5Z)-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-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-ethenyl-7-fluoro-3-hydroxynaphthalen-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 172596554) has the molecular formula C45H55FN8O3 and a molecular weight of 774.99 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-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-ethenyl-7-fluoro-3-hydroxynaphthalen-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: 172596554
• Molecular Formula: C45H55FN8O3
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.44
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-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=Cc1c(F)ccc2cc(O)cc(C3=C(C)c4nc(OCC56CCCN5CC(C)C6)nc(N5CCCN=C(/C=C(\N)C(=O)N(C)C)C5)c4C(=C/C)/C3=N\C(C)C)c12
• InChI: InChI=1S/C45H55FN8O3/c1-9-32-35(46)14-13-29-19-31(55)21-34(38(29)32)37-28(6)40-39(33(10-2)41(37)49-26(3)4)42(53-17-12-16-48-30(24-53)20-36(47)43(56)52(7)8)51-44(50-40)57-25-45-15-11-18-54(45)23-27(5)22-45/h9-10,13-14,19-21,26-27,55H,1,11-12,15-18,22-25,47H2,2-8H3/b33-10-,36-20-,49-41+
• InChIKey: HTNBGLKXMRDTPH-PZSGPHELSA-N
• XLogP: 7.15
• TPSA: 132.77 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	774.99
LogP ≤ 5	7.15
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-ethenyl-7-fluoro-3-hydroxynaphthalen-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-ethenyl-7-fluoro-3-hydroxynaphthalen-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 172596554) is (Z)-2-amino-3-[1-[(5Z)-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-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-ethenyl-7-fluoro-3-hydroxynaphthalen-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-ethenyl-7-fluoro-3-hydroxynaphthalen-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=Cc1c(F)ccc2cc(O)cc(C3=C(C)c4nc(OCC56CCCN5CC(C)C6)nc(N5CCCN=C(/C=C(\N)C(=O)N(C)C)C5)c4C(=C/C)/C3=N\C(C)C)c12.

What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-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 HTNBGLKXMRDTPH-PZSGPHELSA-N. The full InChI is InChI=1S/C45H55FN8O3/c1-9-32-35(46)14-13-29-19-31(55)21-34(38(29)32)37-28(6)40-39(33(10-2)41(37)49-26(3)4)42(53-17-12-16-48-30(24-53)20-36(47)43(56)52(7)8)51-44(50-40)57-25-45-15-11-18-54(45)23-27(5)22-45/h9-10,13-14,19-21,26-27,55H,1,11-12,15-18,22-25,47H2,2-8H3/b33-10-,36-20-,49-41+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-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-ethenyl-7-fluoro-3-hydroxynaphthalen-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 774.99 g/mol, XLogP of 7.15, 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-ethenyl-7-fluoro-3-hydroxynaphthalen-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 172596554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).