3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline

C41H59F2N7O2 — CID 172595980

About 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline

3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline (PubChem CID 172595980) has the molecular formula C41H59F2N7O2 and a molecular weight of 719.97 g/mol. Its IUPAC name is 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline.

Molecular Properties

• Compound Name: 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline
• PubChem CID: 172595980
• Molecular Formula: C41H59F2N7O2
• Molecular Weight: 719.97 g/mol
• Exact Mass: 719.47
• IUPAC Name: 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline
• SMILES: [H]/N=C/c1c(N)cc(C2CC2)cc1C1=C(F)c2nc(OCC(C)(CCCCC)CC(F)CC)nc(N3CCOCN(C)C3)c2C(=C/C)/C1=N\C(C)CC
• InChI: InChI=1S/C41H59F2N7O2/c1-8-12-13-16-41(6,21-29(42)10-3)23-52-40-47-38-35(39(48-40)50-17-18-51-25-49(7)24-50)30(11-4)37(46-26(5)9-2)34(36(38)43)31-19-28(27-14-15-27)20-33(45)32(31)22-44/h11,19-20,22,26-27,29,44H,8-10,12-18,21,23-25,45H2,1-7H3/b30-11-,44-22+,46-37+
• InChIKey: SPHYCMDJJYOYOY-DIUQPKEGSA-N
• XLogP: 9.22
• TPSA: 112.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.97
LogP ≤ 5	9.22
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline?

The IUPAC name of 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline (CID 172595980) is 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline.

What is the SMILES notation for 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline?

The canonical SMILES for 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline is [H]/N=C/c1c(N)cc(C2CC2)cc1C1=C(F)c2nc(OCC(C)(CCCCC)CC(F)CC)nc(N3CCOCN(C)C3)c2C(=C/C)/C1=N\C(C)CC.

What is the InChIKey of 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline?

The InChIKey is SPHYCMDJJYOYOY-DIUQPKEGSA-N. The full InChI is InChI=1S/C41H59F2N7O2/c1-8-12-13-16-41(6,21-29(42)10-3)23-52-40-47-38-35(39(48-40)50-17-18-51-25-49(7)24-50)30(11-4)37(46-26(5)9-2)34(36(38)43)31-19-28(27-14-15-27)20-33(45)32(31)22-44/h11,19-20,22,26-27,29,44H,8-10,12-18,21,23-25,45H2,1-7H3/b30-11-,44-22+,46-37+.

What are the key properties of 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline?

3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline has a molecular weight of 719.97 g/mol, XLogP of 9.22, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-8-fluoro-2-[2-(2-fluorobutyl)-2-methylheptoxy]-4-(3-methyl-1,3,5-oxadiazepan-5-yl)quinazolin-7-yl]-5-cyclopropyl-2-methanimidoylaniline is sourced from PubChem (CID 172595980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).