tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H30Cl2F2N4O4 — CID 170103358

About tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170103358) has the molecular formula C31H30Cl2F2N4O4 and a molecular weight of 631.51 g/mol. Its IUPAC name is tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170103358
• Molecular Formula: C31H30Cl2F2N4O4
• Molecular Weight: 631.51 g/mol
• Exact Mass: 630.16
• IUPAC Name: tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(Cl)nc3c2F)c2cc(F)ccc2c1
• InChI: InChI=1S/C31H30Cl2F2N4O4/c1-31(2,3)43-30(40)39-18-7-8-19(39)14-38(13-18)28-23-12-24(32)25(26(35)27(23)36-29(33)37-28)22-11-20(42-15-41-4)9-16-5-6-17(34)10-21(16)22/h5-6,9-12,18-19H,7-8,13-15H2,1-4H3
• InChIKey: OBZYSKSYNRONJJ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.51
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170103358) is tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(Cl)nc3c2F)c2cc(F)ccc2c1.

What is the InChIKey of tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is OBZYSKSYNRONJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F2N4O4/c1-31(2,3)43-30(40)39-18-7-8-19(39)14-38(13-18)28-23-12-24(32)25(26(35)27(23)36-29(33)37-28)22-11-20(42-15-41-4)9-16-5-6-17(34)10-21(16)22/h5-6,9-12,18-19H,7-8,13-15H2,1-4H3.

What are the key properties of tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 631.51 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170103358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).