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

C39H47FN8O3 — CID 172595959

About (Z)-2-amino-3-[1-[(5Z)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172595959) has the molecular formula C39H47FN8O3 and a molecular weight of 694.86 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172595959
• Molecular Formula: C39H47FN8O3
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.38
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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(OCC3CCN3)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C39H47FN8O3/c1-7-27-31(40)11-10-23-16-26(49)18-29(34(23)27)30-19-33-35(28(8-2)36(30)44-22(3)4)37(46-39(45-33)51-21-24-12-14-43-24)48-15-9-13-42-25(20-48)17-32(41)38(50)47(5)6/h8,10-11,16-19,22,24,43,49H,7,9,12-15,20-21,41H2,1-6H3/b28-8-,32-17-,44-36+
• InChIKey: RMAXWTYQWQHMQN-PTTFDKAWSA-N
• XLogP: 5.17
• TPSA: 141.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
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)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172595959) is (Z)-2-amino-3-[1-[(5Z)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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(OCC3CCN3)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)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is RMAXWTYQWQHMQN-PTTFDKAWSA-N. The full InChI is InChI=1S/C39H47FN8O3/c1-7-27-31(40)11-10-23-16-26(49)18-29(34(23)27)30-19-33-35(28(8-2)36(30)44-22(3)4)37(46-39(45-33)51-21-24-12-14-43-24)48-15-9-13-42-25(20-48)17-32(41)38(50)47(5)6/h8,10-11,16-19,22,24,43,49H,7,9,12-15,20-21,41H2,1-6H3/b28-8-,32-17-,44-36+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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 694.86 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(5Z)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-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 172595959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).