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

C47H62F3N7O3 — CID 172596160

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

(E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide (PubChem CID 172596160) has the molecular formula C47H62F3N7O3 and a molecular weight of 830.05 g/mol. Its IUPAC name is (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
• PubChem CID: 172596160
• Molecular Formula: C47H62F3N7O3
• Molecular Weight: 830.05 g/mol
• Exact Mass: 829.49
• IUPAC Name: (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
• SMILES: C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=Cc2nc(OCC(C)(CCCCC)CC(F)CC)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1
• InChI: InChI=1S/C47H62F3N7O3/c1-10-14-15-19-47(7,25-30(48)11-2)27-60-46-54-37-24-35(34-23-31(58)22-29-17-18-36(49)32(12-3)39(29)34)43(53-28(5)6)33(13-4)40(37)44(55-46)57-21-16-20-52-38(26-57)41(50)42(51)45(59)56(8)9/h13,17-18,22-24,28,30,58H,10-12,14-16,19-21,25-27,51H2,1-9H3/b33-13-,42-41+,53-43+
• InChIKey: LHTYEJGZOXLSNP-GPXXPJIDSA-N
• XLogP: 9.83
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.05
LogP ≤ 5	9.83
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 (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The IUPAC name of (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide (CID 172596160) is (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The canonical SMILES for (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide is C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=Cc2nc(OCC(C)(CCCCC)CC(F)CC)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1.

What is the InChIKey of (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

The InChIKey is LHTYEJGZOXLSNP-GPXXPJIDSA-N. The full InChI is InChI=1S/C47H62F3N7O3/c1-10-14-15-19-47(7,25-30(48)11-2)27-60-46-54-37-24-35(34-23-31(58)22-29-17-18-36(49)32(12-3)39(29)34)43(53-28(5)6)33(13-4)40(37)44(55-46)57-21-16-20-52-38(26-57)41(50)42(51)45(59)56(8)9/h13,17-18,22-24,28,30,58H,10-12,14-16,19-21,25-27,51H2,1-9H3/b33-13-,42-41+,53-43+.

What are the key properties of (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?

(E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide has a molecular weight of 830.05 g/mol, XLogP of 9.83, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-[2-(2-fluorobutyl)-2-methylheptoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).