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

C48H59F2N7O3 — CID 172596021

About (Z)-2-amino-3-[1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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 172596021) has the molecular formula C48H59F2N7O3 and a molecular weight of 820.04 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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: 172596021
• Molecular Formula: C48H59F2N7O3
• Molecular Weight: 820.04 g/mol
• Exact Mass: 819.46
• IUPAC Name: (Z)-2-amino-3-[1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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: C#Cc1c(F)ccc2cc(O)cc(-c3c(C)c4nc(OCC(C)(CCCCC)CC(F)CC)nc(N5CCCN=C(/C=C(\N)C(=O)N(C)C)C5)c4c4c3=NC(C)C(C)C=4)c12
• InChI: InChI=1S/C48H59F2N7O3/c1-10-13-14-18-48(7,25-32(49)11-2)27-60-47-54-43-29(5)40(36-24-34(58)22-31-16-17-38(50)35(12-3)41(31)36)44-37(21-28(4)30(6)53-44)42(43)45(55-47)57-20-15-19-52-33(26-57)23-39(51)46(59)56(8)9/h3,16-17,21-24,28,30,32,58H,10-11,13-15,18-20,25-27,51H2,1-2,4-9H3/b39-23-
• InChIKey: GEENVDPQKMBGHJ-KDHRXPGNSA-N
• XLogP: 7.71
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.04
LogP ≤ 5	7.71
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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 172596021) is (Z)-2-amino-3-[1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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 C#Cc1c(F)ccc2cc(O)cc(-c3c(C)c4nc(OCC(C)(CCCCC)CC(F)CC)nc(N5CCCN=C(/C=C(\N)C(=O)N(C)C)C5)c4c4c3=NC(C)C(C)C=4)c12.

What is the InChIKey of (Z)-2-amino-3-[1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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 GEENVDPQKMBGHJ-KDHRXPGNSA-N. The full InChI is InChI=1S/C48H59F2N7O3/c1-10-13-14-18-48(7,25-32(49)11-2)27-60-47-54-43-29(5)40(36-24-34(58)22-31-16-17-38(50)35(12-3)41(31)36)44-37(21-28(4)30(6)53-44)42(43)45(55-47)57-20-15-19-52-33(26-57)23-39(51)46(59)56(8)9/h3,16-17,21-24,28,30,32,58H,10-11,13-15,18-20,25-27,51H2,1-2,4-9H3/b39-23-.

What are the key properties of (Z)-2-amino-3-[1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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 820.04 g/mol, XLogP of 7.71, 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-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-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 172596021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).