tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C32H32Cl2F2N4O4 — CID 170103380

About tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-9H-benzo[7]annulen-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)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170103380) has the molecular formula C32H32Cl2F2N4O4 and a molecular weight of 645.53 g/mol. Its IUPAC name is tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-9H-benzo[7]annulen-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)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170103380
• Molecular Formula: C32H32Cl2F2N4O4
• Molecular Weight: 645.53 g/mol
• Exact Mass: 644.18
• IUPAC Name: tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc2c(c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(Cl)nc4c3F)c1)CC=C(F)C=C2
• InChI: InChI=1S/C32H32Cl2F2N4O4/c1-32(2,3)44-31(41)40-19-8-9-20(40)15-39(14-19)29-24-13-25(33)26(27(36)28(24)37-30(34)38-29)23-12-21(43-16-42-4)11-17-5-6-18(35)7-10-22(17)23/h5-7,11-13,19-20H,8-10,14-16H2,1-4H3
• InChIKey: LCWZMUOEIPKDGS-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.53
LogP ≤ 5	7.74
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)-9H-benzo[7]annulen-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)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170103380) is tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-9H-benzo[7]annulen-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)-9H-benzo[7]annulen-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)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc2c(c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(Cl)nc4c3F)c1)CC=C(F)C=C2.

What is the InChIKey of tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LCWZMUOEIPKDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F2N4O4/c1-32(2,3)44-31(41)40-19-8-9-20(40)15-39(14-19)29-24-13-25(33)26(27(36)28(24)37-30(34)38-29)23-12-21(43-16-42-4)11-17-5-6-18(35)7-10-22(17)23/h5-7,11-13,19-20H,8-10,14-16H2,1-4H3.

What are the key properties of tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-9H-benzo[7]annulen-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)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 645.53 g/mol, XLogP of 7.74, 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)-9H-benzo[7]annulen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170103380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).