(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C45H58FN7O3 — CID 172596044

About (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596044) has the molecular formula C45H58FN7O3 and a molecular weight of 764.00 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-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-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596044
• Molecular Formula: C45H58FN7O3
• Molecular Weight: 764.00 g/mol
• Exact Mass: 763.46
• IUPAC Name: (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: CCCCCC(C)(CCCC)COc1nc(N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)c2c3c(c(-c4cc(O)c(F)c5ccccc45)cc2n1)=NC(C)C(C)C=3
• InChI: InChI=1S/C45H58FN7O3/c1-8-10-14-19-45(5,18-11-9-2)27-56-44-50-37-24-34(33-25-38(54)40(46)32-17-13-12-16-31(32)33)41-35(22-28(3)29(4)49-41)39(37)42(51-44)53-21-15-20-48-30(26-53)23-36(47)43(55)52(6)7/h12-13,16-17,22-25,28-29,54H,8-11,14-15,18-21,26-27,47H2,1-7H3/b36-23-
• InChIKey: FOTRFJLORPJGKA-GMEAVFFOSA-N
• XLogP: 7.47
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.00
LogP ≤ 5	7.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-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-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596044) is (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-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-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-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-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CCCCCC(C)(CCCC)COc1nc(N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)c2c3c(c(-c4cc(O)c(F)c5ccccc45)cc2n1)=NC(C)C(C)C=3.

What is the InChIKey of (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is FOTRFJLORPJGKA-GMEAVFFOSA-N. The full InChI is InChI=1S/C45H58FN7O3/c1-8-10-14-19-45(5,18-11-9-2)27-56-44-50-37-24-34(33-25-38(54)40(46)32-17-13-12-16-31(32)33)41-35(22-28(3)29(4)49-41)39(37)42(51-44)53-21-15-20-48-30(26-53)23-36(47)43(55)52(6)7/h12-13,16-17,22-25,28-29,54H,8-11,14-15,18-21,26-27,47H2,1-7H3/b36-23-.

What are the key properties of (Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 764.00 g/mol, XLogP of 7.47, 14 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-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).