(1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C45H40F2N6O5 — CID 174204666

About (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174204666) has the molecular formula C45H40F2N6O5 and a molecular weight of 782.85 g/mol. Its IUPAC name is (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174204666
• Molecular Formula: C45H40F2N6O5
• Molecular Weight: 782.85 g/mol
• Exact Mass: 782.30
• IUPAC Name: (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CN1CCCC1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)O)c2cc(Oc3cccc(F)c3C#N)c(-c3cc(OCc4ccccc4)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C45H40F2N6O5/c1-51-18-8-12-31(51)26-57-44-49-42-35(43(50-44)52-23-29-16-17-30(24-52)53(29)45(54)55)21-39(58-38-15-7-14-37(46)36(38)22-48)40(41(42)47)34-20-32(19-28-11-5-6-13-33(28)34)56-25-27-9-3-2-4-10-27/h2-7,9-11,13-15,19-21,29-31H,8,12,16-18,23-26H2,1H3,(H,54,55)/t29-,30+,31?
• InChIKey: QYWRRICUBUWZJG-BETPUDKTSA-N
• XLogP: 8.78
• TPSA: 124.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.85
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174204666) is (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CN1CCCC1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)O)c2cc(Oc3cccc(F)c3C#N)c(-c3cc(OCc4ccccc4)cc4ccccc34)c(F)c2n1.

What is the InChIKey of (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is QYWRRICUBUWZJG-BETPUDKTSA-N. The full InChI is InChI=1S/C45H40F2N6O5/c1-51-18-8-12-31(51)26-57-44-49-42-35(43(50-44)52-23-29-16-17-30(24-52)53(29)45(54)55)21-39(58-38-15-7-14-37(46)36(38)22-48)40(41(42)47)34-20-32(19-28-11-5-6-13-33(28)34)56-25-27-9-3-2-4-10-27/h2-7,9-11,13-15,19-21,29-31H,8,12,16-18,23-26H2,1H3,(H,54,55)/t29-,30+,31?.

What are the key properties of (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 782.85 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[6-(2-cyano-3-fluorophenoxy)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174204666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).