(Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C46H61FN6O3 — CID 172596266

About (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596266) has the molecular formula C46H61FN6O3 and a molecular weight of 765.03 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596266
• Molecular Formula: C46H61FN6O3
• Molecular Weight: 765.03 g/mol
• Exact Mass: 764.48
• IUPAC Name: (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: CCC/C=C(/N=C(\c1c(C)cc(-c2cc(O)cc3ccc(F)c(CC)c23)c2c1=CC(C)C(C)N=2)N1CCCN=C(/C=C(\N)C(=O)N(C)C)C1)OCC(C)CCC
• InChI: InChI=1S/C46H61FN6O3/c1-10-13-16-41(56-27-28(4)15-11-2)51-45(53-20-14-19-49-33(26-53)24-40(48)46(55)52(8)9)42-30(6)22-37(44-38(42)21-29(5)31(7)50-44)36-25-34(54)23-32-17-18-39(47)35(12-3)43(32)36/h16-18,21-25,28-29,31,54H,10-15,19-20,26-27,48H2,1-9H3/b40-24-,41-16-,51-45+
• InChIKey: BJCGFEQNBKHWFA-IRBDALDXSA-N
• XLogP: 7.58
• TPSA: 116.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.03
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596266) is (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-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-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CCC/C=C(/N=C(\c1c(C)cc(-c2cc(O)cc3ccc(F)c(CC)c23)c2c1=CC(C)C(C)N=2)N1CCCN=C(/C=C(\N)C(=O)N(C)C)C1)OCC(C)CCC.

What is the InChIKey of (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is BJCGFEQNBKHWFA-IRBDALDXSA-N. The full InChI is InChI=1S/C46H61FN6O3/c1-10-13-16-41(56-27-28(4)15-11-2)51-45(53-20-14-19-49-33(26-53)24-40(48)46(55)52(8)9)42-30(6)22-37(44-38(42)21-29(5)31(7)50-44)36-25-34(54)23-32-17-18-39(47)35(12-3)43(32)36/h16-18,21-25,28-29,31,54H,10-15,19-20,26-27,48H2,1-9H3/b40-24-,41-16-,51-45+.

What are the key properties of (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 765.03 g/mol, XLogP of 7.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(E)-C-[8-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,3,6-trimethyl-2,3-dihydroquinolin-5-yl]-N-[(Z)-1-(2-methylpentoxy)pent-1-enyl]carbonimidoyl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).