(Z)-2-amino-3-[1-[(5Z)-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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

C47H63F2N7O3 — CID 172596109

About (Z)-2-amino-3-[1-[(5Z)-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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 172596109) has the molecular formula C47H63F2N7O3 and a molecular weight of 812.06 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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: 172596109
• Molecular Formula: C47H63F2N7O3
• Molecular Weight: 812.06 g/mol
• Exact Mass: 811.50
• IUPAC Name: (Z)-2-amino-3-[1-[(5Z)-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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)c(F)c3ccc(F)c(CC)c23)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C47H63F2N7O3/c1-10-14-16-21-47(7,20-15-11-2)28-59-46-53-38-25-35(34-26-39(57)42(49)33-18-19-36(48)31(12-3)40(33)34)43(52-29(5)6)32(13-4)41(38)44(54-46)56-23-17-22-51-30(27-56)24-37(50)45(58)55(8)9/h13,18-19,24-26,29,57H,10-12,14-17,20-23,27-28,50H2,1-9H3/b32-13-,37-24-,52-43+
• InChIKey: OYMGIDUFRHGDOX-QHXMJAPJSA-N
• XLogP: 9.72
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.06
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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 172596109) is (Z)-2-amino-3-[1-[(5Z)-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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)c(F)c3ccc(F)c(CC)c23)=Cc2nc(OCC(C)(CCCC)CCCCC)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-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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 OYMGIDUFRHGDOX-QHXMJAPJSA-N. The full InChI is InChI=1S/C47H63F2N7O3/c1-10-14-16-21-47(7,20-15-11-2)28-59-46-53-38-25-35(34-26-39(57)42(49)33-18-19-36(48)31(12-3)40(33)34)43(52-29(5)6)32(13-4)41(38)44(54-46)56-23-17-22-51-30(27-56)24-37(50)45(58)55(8)9/h13,18-19,24-26,29,57H,10-12,14-17,20-23,27-28,50H2,1-9H3/b32-13-,37-24-,52-43+.

What are the key properties of (Z)-2-amino-3-[1-[(5Z)-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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 812.06 g/mol, XLogP of 9.72, 16 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)-2-(2-butyl-2-methylheptoxy)-7-(8-ethyl-4,7-difluoro-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 172596109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).