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

C36H42FN7O3 — CID 172596623

About (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-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-methoxy-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596623) has the molecular formula C36H42FN7O3 and a molecular weight of 639.78 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-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-methoxy-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596623
• Molecular Formula: C36H42FN7O3
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.33
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-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(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C36H42FN7O3/c1-8-24-28(37)12-11-21-15-23(45)17-26(31(21)24)27-18-30-32(25(9-2)33(27)40-20(3)4)34(42-36(41-30)47-7)44-14-10-13-39-22(19-44)16-29(38)35(46)43(5)6/h9,11-12,15-18,20,45H,8,10,13-14,19,38H2,1-7H3/b25-9-,29-16-,40-33+
• InChIKey: HXHNPIUPGVZHKE-XOGSDSQRSA-N
• XLogP: 5.43
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-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-methoxy-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596623) is (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-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-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-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(OC)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-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 HXHNPIUPGVZHKE-XOGSDSQRSA-N. The full InChI is InChI=1S/C36H42FN7O3/c1-8-24-28(37)12-11-21-15-23(45)17-26(31(21)24)27-18-30-32(25(9-2)33(27)40-20(3)4)34(42-36(41-30)47-7)44-14-10-13-39-22(19-44)16-29(38)35(46)43(5)6/h9,11-12,15-18,20,45H,8,10,13-14,19,38H2,1-7H3/b25-9-,29-16-,40-33+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-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-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 639.78 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-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 172596623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).