4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol

C30H30ClF2N5O2 — CID 170094742

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol (PubChem CID 170094742) has the molecular formula C30H30ClF2N5O2 and a molecular weight of 566.05 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
• PubChem CID: 170094742
• Molecular Formula: C30H30ClF2N5O2
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(O)c(F)c4ccccc34)c(F)c2n1
• InChI: InChI=1S/C30H30ClF2N5O2/c1-37-10-4-5-18(37)15-40-30-35-28-22(29(36-30)38-13-16-8-9-17(14-38)34-16)11-23(31)25(27(28)33)21-12-24(39)26(32)20-7-3-2-6-19(20)21/h2-3,6-7,11-12,16-18,34,39H,4-5,8-10,13-15H2,1H3/t16?,17?,18-/m0/s1
• InChIKey: CBLVAQXFVHLQMA-ABHNRTSZSA-N
• XLogP: 5.50
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol (CID 170094742) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(O)c(F)c4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol?

The InChIKey is CBLVAQXFVHLQMA-ABHNRTSZSA-N. The full InChI is InChI=1S/C30H30ClF2N5O2/c1-37-10-4-5-18(37)15-40-30-35-28-22(29(36-30)38-13-16-8-9-17(14-38)34-16)11-23(31)25(27(28)33)21-12-24(39)26(32)20-7-3-2-6-19(20)21/h2-3,6-7,11-12,16-18,34,39H,4-5,8-10,13-15H2,1H3/t16?,17?,18-/m0/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol has a molecular weight of 566.05 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol is sourced from PubChem (CID 170094742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).