7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

C28H25ClF3N3O4 — CID 168906607

About 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 168906607) has the molecular formula C28H25ClF3N3O4 and a molecular weight of 559.97 g/mol. Its IUPAC name is 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• PubChem CID: 168906607
• Molecular Formula: C28H25ClF3N3O4
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.15
• IUPAC Name: 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• SMILES: COCOc1cc(-c2c(F)cc3c(=O)[nH]c(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
• InChI: InChI=1S/C28H25ClF3N3O4/c1-37-14-39-17-8-15-4-2-5-20(29)22(15)18(9-17)23-21(31)10-19-25(24(23)32)33-27(34-26(19)36)38-13-28-6-3-7-35(28)12-16(30)11-28/h2,4-5,8-10,16H,3,6-7,11-14H2,1H3,(H,33,34,36)/t16-,28+/m1/s1
• InChIKey: PFNZTXYQGGLZMT-HJWYETAXSA-N
• XLogP: 5.61
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	5.61
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 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The IUPAC name of 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (CID 168906607) is 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

What is the SMILES notation for 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The canonical SMILES for 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is COCOc1cc(-c2c(F)cc3c(=O)[nH]c(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1.

What is the InChIKey of 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The InChIKey is PFNZTXYQGGLZMT-HJWYETAXSA-N. The full InChI is InChI=1S/C28H25ClF3N3O4/c1-37-14-39-17-8-15-4-2-5-20(29)22(15)18(9-17)23-21(31)10-19-25(24(23)32)33-27(34-26(19)36)38-13-28-6-3-7-35(28)12-16(30)11-28/h2,4-5,8-10,16H,3,6-7,11-14H2,1H3,(H,33,34,36)/t16-,28+/m1/s1.

What are the key properties of 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 559.97 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 168906607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).