4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C30H31ClFN5O2 — CID 166080731

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

4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 166080731) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166080731
• Molecular Formula: C30H31ClFN5O2
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.22
• IUPAC Name: 4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@]12CCC(CN(c3nc(OC[C@@H]4CCNC4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc34)C1)N2
• InChI: InChI=1S/C30H31ClFN5O2/c1-30-8-6-19(36-30)14-37(16-30)28-23-12-24(31)25(22-11-20(38)10-18-4-2-3-5-21(18)22)26(32)27(23)34-29(35-28)39-15-17-7-9-33-13-17/h2-5,10-12,17,19,33,36,38H,6-9,13-16H2,1H3/t17-,19?,30+/m1/s1
• InChIKey: QUEAYPDKDMOTJT-QKQIODSMSA-N
• XLogP: 5.27
• TPSA: 82.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 166080731) is 4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is C[C@]12CCC(CN(c3nc(OC[C@@H]4CCNC4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc34)C1)N2.

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

The InChIKey is QUEAYPDKDMOTJT-QKQIODSMSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-30-8-6-19(36-30)14-37(16-30)28-23-12-24(31)25(22-11-20(38)10-18-4-2-3-5-21(18)22)26(32)27(23)34-29(35-28)39-15-17-7-9-33-13-17/h2-5,10-12,17,19,33,36,38H,6-9,13-16H2,1H3/t17-,19?,30+/m1/s1.

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

4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 548.06 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166080731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).