4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C31H33ClFN5O2 — CID 165123713

About 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 165123713) has the molecular formula C31H33ClFN5O2 and a molecular weight of 562.09 g/mol. Its IUPAC name is 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 165123713
• Molecular Formula: C31H33ClFN5O2
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.23
• IUPAC Name: 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN3CCC2CC3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C31H33ClFN5O2/c1-36-10-4-6-21(36)18-40-31-34-29-25(30(35-31)38-14-13-37-11-8-20(38)9-12-37)17-26(32)27(28(29)33)24-16-22(39)15-19-5-2-3-7-23(19)24/h2-3,5,7,15-17,20-21,39H,4,6,8-14,18H2,1H3/t21-/m0/s1
• InChIKey: YDOBANPGJKCZPH-NRFANRHFSA-N
• XLogP: 5.71
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 165123713) is 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CCN3CCC2CC3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is YDOBANPGJKCZPH-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33ClFN5O2/c1-36-10-4-6-21(36)18-40-31-34-29-25(30(35-31)38-14-13-37-11-8-20(38)9-12-37)17-26(32)27(28(29)33)24-16-22(39)15-19-5-2-3-7-23(19)24/h2-3,5,7,15-17,20-21,39H,4,6,8-14,18H2,1H3/t21-/m0/s1.

What are the key properties of 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 562.09 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 165123713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).