(1R,5S)-3-[6-(2-cyanophenoxy)-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

C45H41FN6O5 — CID 174204310

About (1R,5S)-3-[6-(2-cyanophenoxy)-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-cyanophenoxy)-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 174204310) has the molecular formula C45H41FN6O5 and a molecular weight of 764.86 g/mol. Its IUPAC name is (1R,5S)-3-[6-(2-cyanophenoxy)-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-cyanophenoxy)-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: 174204310
• Molecular Formula: C45H41FN6O5
• Molecular Weight: 764.86 g/mol
• Exact Mass: 764.31
• IUPAC Name: (1R,5S)-3-[6-(2-cyanophenoxy)-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(Oc3ccccc3C#N)c(-c3cc(OCc4ccccc4)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C45H41FN6O5/c1-50-19-9-14-33(50)27-56-44-48-42-37(43(49-44)51-24-31-17-18-32(25-51)52(31)45(53)54)22-39(57-38-16-8-6-13-30(38)23-47)40(41(42)46)36-21-34(20-29-12-5-7-15-35(29)36)55-26-28-10-3-2-4-11-28/h2-8,10-13,15-16,20-22,31-33H,9,14,17-19,24-27H2,1H3,(H,53,54)/t31-,32+,33?
• InChIKey: COHPUHCOSINIFS-IQHLECGASA-N
• XLogP: 8.64
• TPSA: 124.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.86
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[6-(2-cyanophenoxy)-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-cyanophenoxy)-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 174204310) is (1R,5S)-3-[6-(2-cyanophenoxy)-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-cyanophenoxy)-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-cyanophenoxy)-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(Oc3ccccc3C#N)c(-c3cc(OCc4ccccc4)cc4ccccc34)c(F)c2n1.

What is the InChIKey of (1R,5S)-3-[6-(2-cyanophenoxy)-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 COHPUHCOSINIFS-IQHLECGASA-N. The full InChI is InChI=1S/C45H41FN6O5/c1-50-19-9-14-33(50)27-56-44-48-42-37(43(49-44)51-24-31-17-18-32(25-51)52(31)45(53)54)22-39(57-38-16-8-6-13-30(38)23-47)40(41(42)46)36-21-34(20-29-12-5-7-15-35(29)36)55-26-28-10-3-2-4-11-28/h2-8,10-13,15-16,20-22,31-33H,9,14,17-19,24-27H2,1H3,(H,53,54)/t31-,32+,33?.

What are the key properties of (1R,5S)-3-[6-(2-cyanophenoxy)-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-cyanophenoxy)-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 764.86 g/mol, XLogP of 8.64, 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-cyanophenoxy)-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 174204310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).