4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol

C30H31ClFN5O3 — CID 175854312

About 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol (PubChem CID 175854312) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 175854312
• Molecular Formula: C30H31ClFN5O3
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.21
• IUPAC Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol
• SMILES: CO[C@@H]1CN(C)C[C@H]1Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C30H31ClFN5O3/c1-36-14-24(39-2)25(15-36)40-30-34-28-22(29(35-30)37-12-17-7-8-18(13-37)33-17)11-23(31)26(27(28)32)21-10-19(38)9-16-5-3-4-6-20(16)21/h3-6,9-11,17-18,24-25,33,38H,7-8,12-15H2,1-2H3/t17-,18+,24-,25-/m1/s1
• InChIKey: SXICYAKUNGKZNA-SXYAGZLHSA-N
• XLogP: 4.60
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol (CID 175854312) is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol is CO[C@@H]1CN(C)C[C@H]1Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is SXICYAKUNGKZNA-SXYAGZLHSA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c1-36-14-24(39-2)25(15-36)40-30-34-28-22(29(35-30)37-12-17-7-8-18(13-37)33-17)11-23(31)26(27(28)32)21-10-19(38)9-16-5-3-4-6-20(16)21/h3-6,9-11,17-18,24-25,33,38H,7-8,12-15H2,1-2H3/t17-,18+,24-,25-/m1/s1.

What are the key properties of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 564.06 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175854312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).