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

C45H40ClFN6O5 — CID 174185449

About (1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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 174185449) has the molecular formula C45H40ClFN6O5 and a molecular weight of 799.30 g/mol. Its IUPAC name is (1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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: 174185449
• Molecular Formula: C45H40ClFN6O5
• Molecular Weight: 799.30 g/mol
• Exact Mass: 798.27
• IUPAC Name: (1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)O)c2cc(Oc3c(Cl)cccc3C#N)c(-c3cc(OCc4ccccc4)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C45H40ClFN6O5/c1-51-18-8-13-32(51)26-57-44-49-41-36(43(50-44)52-23-30-16-17-31(24-52)53(30)45(54)55)21-38(58-42-29(22-48)12-7-15-37(42)46)39(40(41)47)35-20-33(19-28-11-5-6-14-34(28)35)56-25-27-9-3-2-4-10-27/h2-7,9-12,14-15,19-21,30-32H,8,13,16-18,23-26H2,1H3,(H,54,55)/t30-,31+,32-/m0/s1
• InChIKey: NTTUVBZUZMECND-QAXCHELISA-N
• XLogP: 9.29
• 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	799.30
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174185449) is (1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CN1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)O)c2cc(Oc3c(Cl)cccc3C#N)c(-c3cc(OCc4ccccc4)cc4ccccc34)c(F)c2n1.

What is the InChIKey of (1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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 NTTUVBZUZMECND-QAXCHELISA-N. The full InChI is InChI=1S/C45H40ClFN6O5/c1-51-18-8-13-32(51)26-57-44-49-41-36(43(50-44)52-23-30-16-17-31(24-52)53(30)45(54)55)21-38(58-42-29(22-48)12-7-15-37(42)46)39(40(41)47)35-20-33(19-28-11-5-6-14-34(28)35)56-25-27-9-3-2-4-10-27/h2-7,9-12,14-15,19-21,30-32H,8,13,16-18,23-26H2,1H3,(H,54,55)/t30-,31+,32-/m0/s1.

What are the key properties of (1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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 799.30 g/mol, XLogP of 9.29, 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-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-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 174185449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).