tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H38FN5O2S — CID 172596195

About tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172596195) has the molecular formula C27H38FN5O2S and a molecular weight of 515.70 g/mol. Its IUPAC name is tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172596195
• Molecular Formula: C27H38FN5O2S
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.27
• IUPAC Name: tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C/C=C1C(=N\C(C)CC)\C=C(F)c2nc(SCC)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2\1
• InChI: InChI=1S/C27H38FN5O2S/c1-8-16(4)29-21-13-20(28)23-22(19(21)9-2)24(31-25(30-23)36-10-3)32-14-17-11-12-18(15-32)33(17)26(34)35-27(5,6)7/h9,13,16-18H,8,10-12,14-15H2,1-7H3/b19-9+,29-21+
• InChIKey: XSBIRROKFMNCAV-XEBYFAIESA-N
• XLogP: 6.14
• TPSA: 70.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172596195) is tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C/C=C1C(=N\C(C)CC)\C=C(F)c2nc(SCC)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2\1.

What is the InChIKey of tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XSBIRROKFMNCAV-XEBYFAIESA-N. The full InChI is InChI=1S/C27H38FN5O2S/c1-8-16(4)29-21-13-20(28)23-22(19(21)9-2)24(31-25(30-23)36-10-3)32-14-17-11-12-18(15-32)33(17)26(34)35-27(5,6)7/h9,13,16-18H,8,10-12,14-15H2,1-7H3/b19-9+,29-21+.

What are the key properties of tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 515.70 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172596195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).