4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol

C32H35ClFN5O3 — CID 170386899

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 170386899) has the molecular formula C32H35ClFN5O3 and a molecular weight of 592.12 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170386899
• Molecular Formula: C32H35ClFN5O3
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.24
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@H]1CN(CCCOc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CCO1
• InChI: InChI=1S/C32H35ClFN5O3/c1-19-16-38(10-12-41-19)9-4-11-42-32-36-30-26(31(37-32)39-17-21-7-8-22(18-39)35-21)15-27(33)28(29(30)34)25-14-23(40)13-20-5-2-3-6-24(20)25/h2-3,5-6,13-15,19,21-22,35,40H,4,7-12,16-18H2,1H3/t19-,21?,22?/m0/s1
• InChIKey: SIYZPLRIIUPERJ-KPQWGBOZSA-N
• XLogP: 5.38
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol (CID 170386899) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol is C[C@H]1CN(CCCOc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CCO1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is SIYZPLRIIUPERJ-KPQWGBOZSA-N. The full InChI is InChI=1S/C32H35ClFN5O3/c1-19-16-38(10-12-41-19)9-4-11-42-32-36-30-26(31(37-32)39-17-21-7-8-22(18-39)35-21)15-27(33)28(29(30)34)25-14-23(40)13-20-5-2-3-6-24(20)25/h2-3,5-6,13-15,19,21-22,35,40H,4,7-12,16-18H2,1H3/t19-,21?,22?/m0/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 592.12 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[(2S)-2-methylmorpholin-4-yl]propoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170386899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).