[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone

C45H53FN6O5 — CID 167218356

About [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone

[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 167218356) has the molecular formula C45H53FN6O5 and a molecular weight of 776.95 g/mol. Its IUPAC name is [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 167218356
• Molecular Formula: C45H53FN6O5
• Molecular Weight: 776.95 g/mol
• Exact Mass: 776.41
• IUPAC Name: [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone
• SMILES: C/N=C/c1c(C(C)C)cc(F)c(C)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C45H53FN6O5/c1-26(2)34-21-38(46)27(3)39(37(34)23-47-4)40-35(29-9-10-29)20-36-41(42(40)56-25-28-5-7-30(8-6-28)44(53)51-13-17-55-18-14-51)49-45(57-33-11-15-54-16-12-33)50-43(36)52-24-31-19-32(52)22-48-31/h5-8,20-21,23,26,29,31-33,48H,9-19,22,24-25H2,1-4H3/b47-23+/t31-,32-/m0/s1
• InChIKey: FXOXBXJILMKIDZ-LILNLCSNSA-N
• XLogP: 6.95
• TPSA: 110.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.95
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone (CID 167218356) is [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone is C/N=C/c1c(C(C)C)cc(F)c(C)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCOCC2)cc1.

What is the InChIKey of [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone?

The InChIKey is FXOXBXJILMKIDZ-LILNLCSNSA-N. The full InChI is InChI=1S/C45H53FN6O5/c1-26(2)34-21-38(46)27(3)39(37(34)23-47-4)40-35(29-9-10-29)20-36-41(42(40)56-25-28-5-7-30(8-6-28)44(53)51-13-17-55-18-14-51)49-45(57-33-11-15-54-16-12-33)50-43(36)52-24-31-19-32(52)22-48-31/h5-8,20-21,23,26,29,31-33,48H,9-19,22,24-25H2,1-4H3/b47-23+/t31-,32-/m0/s1.

What are the key properties of [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone?

[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 776.95 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-[3-fluoro-2-methyl-6-(methyliminomethyl)-5-propan-2-ylphenyl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167218356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).