(Z)-2-amino-3-[1-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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

C43H60F2N7O3P — CID 172596080

About (Z)-2-amino-3-[1-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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 172596080) has the molecular formula C43H60F2N7O3P and a molecular weight of 791.97 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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: 172596080
• Molecular Formula: C43H60F2N7O3P
• Molecular Weight: 791.97 g/mol
• Exact Mass: 791.45
• IUPAC Name: (Z)-2-amino-3-[1-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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: CCCCCCC(C)(CCCC)COc1nc(N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)c2c3c(c(-c4cc(O)ccc4C(F)(F)P)cc2n1)=NC(C)C(C)C=3
• InChI: InChI=1S/C43H60F2N7O3P/c1-8-10-12-13-18-42(5,17-11-9-2)26-55-41-49-36-24-32(31-23-30(53)15-16-34(31)43(44,45)56)38-33(21-27(3)28(4)48-38)37(36)39(50-41)52-20-14-19-47-29(25-52)22-35(46)40(54)51(6)7/h15-16,21-24,27-28,53H,8-14,17-20,25-26,46,56H2,1-7H3/b35-22-
• InChIKey: LAKDBEKWMZBHGY-QHDYCIAZSA-N
• XLogP: 7.49
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.97
LogP ≤ 5	7.49
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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 172596080) is (Z)-2-amino-3-[1-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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 CCCCCCC(C)(CCCC)COc1nc(N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)c2c3c(c(-c4cc(O)ccc4C(F)(F)P)cc2n1)=NC(C)C(C)C=3.

What is the InChIKey of (Z)-2-amino-3-[1-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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 LAKDBEKWMZBHGY-QHDYCIAZSA-N. The full InChI is InChI=1S/C43H60F2N7O3P/c1-8-10-12-13-18-42(5,17-11-9-2)26-55-41-49-36-24-32(31-23-30(53)15-16-34(31)43(44,45)56)38-33(21-27(3)28(4)48-38)37(36)39(50-41)52-20-14-19-47-29(25-52)22-35(46)40(54)51(6)7/h15-16,21-24,27-28,53H,8-14,17-20,25-26,46,56H2,1-7H3/b35-22-.

What are the key properties of (Z)-2-amino-3-[1-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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 791.97 g/mol, XLogP of 7.49, 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-[3-(2-butyl-2-methyloctoxy)-6-[2-[difluoro(phosphanyl)methyl]-5-hydroxyphenyl]-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 172596080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).