[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate

C₃₀H₃₃FN₆O₃ — CID 123463273

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate (PubChem CID 123463273) has the molecular formula C₃₀H₃₃FN₆O₃ and a molecular weight of 544.63 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate.

Molecular Properties

• Compound Name: [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate
• PubChem CID: 123463273
• Molecular Formula: C₃₀H₃₃FN₆O₃
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate
• SMILES: NCCCCC(N)C(=O)OCc1ccc(F)cc1-c1ccc2c(c1)C(C(=O)N1Cc3ccccc3C1)=NC(N)N2
• InChI: InChI=1S/C30H33FN6O3/c31-22-10-8-21(17-40-29(39)25(33)7-3-4-12-32)23(14-22)18-9-11-26-24(13-18)27(36-30(34)35-26)28(38)37-15-19-5-1-2-6-20(19)16-37/h1-2,5-6,8-11,13-14,25,30,35H,3-4,7,12,15-17,32-34H2
• InChIKey: OGVKQVXYMHLULA-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 149.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate?

The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate (CID 123463273) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate.

What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate?

The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate is NCCCCC(N)C(=O)OCc1ccc(F)cc1-c1ccc2c(c1)C(C(=O)N1Cc3ccccc3C1)=NC(N)N2.

What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate?

The InChIKey is OGVKQVXYMHLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c31-22-10-8-21(17-40-29(39)25(33)7-3-4-12-32)23(14-22)18-9-11-26-24(13-18)27(36-30(34)35-26)28(38)37-15-19-5-1-2-6-20(19)16-37/h1-2,5-6,8-11,13-14,25,30,35H,3-4,7,12,15-17,32-34H2.

What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate?

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate has a molecular weight of 544.63 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)-1,2-dihydroquinazolin-6-yl]-4-fluorophenyl]methyl 2,6-diaminohexanoate is sourced from PubChem (CID 123463273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123463273 — identifiers, structure, computed properties (public domain)

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