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

C33H35F2N5O5 — CID 174185446

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

(1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174185446) has the molecular formula C33H35F2N5O5 and a molecular weight of 619.67 g/mol. Its IUPAC name is (1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174185446
• Molecular Formula: C33H35F2N5O5
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.26
• IUPAC Name: (1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: COCOc1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)O)nc(OC[C@@H]4C[C@@H](F)CN4C)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C33H35F2N5O5/c1-38-14-20(34)12-23(38)17-44-32-36-30-27(31(37-32)39-15-21-7-8-22(16-39)40(21)33(41)42)10-9-26(29(30)35)28-13-24(45-18-43-2)11-19-5-3-4-6-25(19)28/h3-6,9-11,13,20-23H,7-8,12,14-18H2,1-2H3,(H,41,42)/t20-,21-,22+,23+/m1/s1
• InChIKey: DDORRMMAYBGNPG-LUKWVAJMSA-N
• XLogP: 5.32
• TPSA: 100.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174185446) is (1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

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

The canonical SMILES for (1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is COCOc1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)O)nc(OC[C@@H]4C[C@@H](F)CN4C)nc3c2F)c2ccccc2c1.

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

The InChIKey is DDORRMMAYBGNPG-LUKWVAJMSA-N. The full InChI is InChI=1S/C33H35F2N5O5/c1-38-14-20(34)12-23(38)17-44-32-36-30-27(31(37-32)39-15-21-7-8-22(16-39)40(21)33(41)42)10-9-26(29(30)35)28-13-24(45-18-43-2)11-19-5-3-4-6-25(19)28/h3-6,9-11,13,20-23H,7-8,12,14-18H2,1-2H3,(H,41,42)/t20-,21-,22+,23+/m1/s1.

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

(1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 619.67 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174185446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).