benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C37H36FN5O4 — CID 167400139

About benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 167400139) has the molecular formula C37H36FN5O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 167400139
• Molecular Formula: C37H36FN5O4
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.28
• IUPAC Name: benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C37H36FN5O4/c38-33-30(32-18-28(44)17-24-9-4-5-11-29(24)32)14-15-31-34(33)40-36(41-35(31)42-19-25-12-13-26(20-42)39-25)46-22-27-10-6-16-43(27)37(45)47-21-23-7-2-1-3-8-23/h1-5,7-9,11,14-15,17-18,25-27,39,44H,6,10,12-13,16,19-22H2/t25-,26+,27-/m0/s1
• InChIKey: IVCJTHSQSFKTEJ-VJGNERBWSA-N
• XLogP: 6.42
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 167400139) is benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is IVCJTHSQSFKTEJ-VJGNERBWSA-N. The full InChI is InChI=1S/C37H36FN5O4/c38-33-30(32-18-28(44)17-24-9-4-5-11-29(24)32)14-15-31-34(33)40-36(41-35(31)42-19-25-12-13-26(20-42)39-25)46-22-27-10-6-16-43(27)37(45)47-21-23-7-2-1-3-8-23/h1-5,7-9,11,14-15,17-18,25-27,39,44H,6,10,12-13,16,19-22H2/t25-,26+,27-/m0/s1.

What are the key properties of benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 633.72 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167400139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).