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

C41H46F2N8O4 — CID 172596026

About (Z)-2-amino-3-[1-[(5Z)-2-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596026) has the molecular formula C41H46F2N8O4 and a molecular weight of 752.87 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-2-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596026
• Molecular Formula: C41H46F2N8O4
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.36
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-2-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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)=C(F)c2nc(OCC3(C#N)CCOC3)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C41H46F2N8O4/c1-7-27-30(42)11-10-24-16-26(52)18-29(32(24)27)33-35(43)37-34(28(8-2)36(33)47-23(3)4)38(49-40(48-37)55-22-41(20-44)12-15-54-21-41)51-14-9-13-46-25(19-51)17-31(45)39(53)50(5)6/h8,10-11,16-18,23,52H,7,9,12-15,19,21-22,45H2,1-6H3/b28-8-,31-17-,47-36+
• InChIKey: ZUGOGOYXJJDDFP-XRQMBNJOSA-N
• XLogP: 6.03
• TPSA: 162.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	6.03
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)-2-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596026) is (Z)-2-amino-3-[1-[(5Z)-2-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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)=C(F)c2nc(OCC3(C#N)CCOC3)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-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is ZUGOGOYXJJDDFP-XRQMBNJOSA-N. The full InChI is InChI=1S/C41H46F2N8O4/c1-7-27-30(42)11-10-24-16-26(52)18-29(32(24)27)33-35(43)37-34(28(8-2)36(33)47-23(3)4)38(49-40(48-37)55-22-41(20-44)12-15-54-21-41)51-14-9-13-46-25(19-51)17-31(45)39(53)50(5)6/h8,10-11,16-18,23,52H,7,9,12-15,19,21-22,45H2,1-6H3/b28-8-,31-17-,47-36+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-2-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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 752.87 g/mol, XLogP of 6.03, 9 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)-2-[(3-cyanooxolan-3-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-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 172596026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).