(Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C44H55FN8O4 — CID 172596067

About (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596067) has the molecular formula C44H55FN8O4 and a molecular weight of 778.97 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596067
• Molecular Formula: C44H55FN8O4
• Molecular Weight: 778.97 g/mol
• Exact Mass: 778.43
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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(c2cc(O)cc3ccc(F)c(CC)c23)=Cc2nc(OCC3(CN4CCOCC4)CC3)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C44H55FN8O4/c1-7-31-35(45)11-10-28-20-30(54)22-33(38(28)31)34-23-37-39(32(8-2)40(34)48-27(3)4)41(53-15-9-14-47-29(24-53)21-36(46)42(55)51(5)6)50-43(49-37)57-26-44(12-13-44)25-52-16-18-56-19-17-52/h8,10-11,20-23,27,54H,7,9,12-19,24-26,46H2,1-6H3/b32-8-,36-21-,48-40+
• InChIKey: NNPLOMMFVNCUTD-NEBXTDDLSA-N
• XLogP: 5.92
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596067) is (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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(c2cc(O)cc3ccc(F)c(CC)c23)=Cc2nc(OCC3(CN4CCOCC4)CC3)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-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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 NNPLOMMFVNCUTD-NEBXTDDLSA-N. The full InChI is InChI=1S/C44H55FN8O4/c1-7-31-35(45)11-10-28-20-30(54)22-33(38(28)31)34-23-37-39(32(8-2)40(34)48-27(3)4)41(53-15-9-14-47-29(24-53)21-36(46)42(55)51(5)6)50-43(49-37)57-26-44(12-13-44)25-52-16-18-56-19-17-52/h8,10-11,20-23,27,54H,7,9,12-19,24-26,46H2,1-6H3/b32-8-,36-21-,48-40+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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 778.97 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]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 172596067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).