3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C27H23ClF2N4O4 — CID 172756078

About 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 172756078) has the molecular formula C27H23ClF2N4O4 and a molecular weight of 540.95 g/mol. Its IUPAC name is 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 172756078
• Molecular Formula: C27H23ClF2N4O4
• Molecular Weight: 540.95 g/mol
• Exact Mass: 540.14
• IUPAC Name: 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: COCOc1cc(-c2c(F)cc3c(N4CC5CCC(C4)N5C(=O)O)nc(Cl)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C27H23ClF2N4O4/c1-37-13-38-17-8-14-4-2-3-5-18(14)19(9-17)22-21(29)10-20-24(23(22)30)31-26(28)32-25(20)33-11-15-6-7-16(12-33)34(15)27(35)36/h2-5,8-10,15-16H,6-7,11-13H2,1H3,(H,35,36)
• InChIKey: LARQIPFLEOHMHA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.95
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 172756078) is 3-[2-chloro-6,8-difluoro-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 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is COCOc1cc(-c2c(F)cc3c(N4CC5CCC(C4)N5C(=O)O)nc(Cl)nc3c2F)c2ccccc2c1.

What is the InChIKey of 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is LARQIPFLEOHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N4O4/c1-37-13-38-17-8-14-4-2-3-5-18(14)19(9-17)22-21(29)10-20-24(23(22)30)31-26(28)32-25(20)33-11-15-6-7-16(12-33)34(15)27(35)36/h2-5,8-10,15-16H,6-7,11-13H2,1H3,(H,35,36).

What are the key properties of 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 540.95 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 172756078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).