tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C25H34BrClN5O2P — CID 172596380

About tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172596380) has the molecular formula C25H34BrClN5O2P and a molecular weight of 582.91 g/mol. Its IUPAC name is tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172596380
• Molecular Formula: C25H34BrClN5O2P
• Molecular Weight: 582.91 g/mol
• Exact Mass: 581.13
• IUPAC Name: tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(P)c2nc(Cl)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2\1
• InChI: InChI=1S/C25H34BrClN5O2P/c1-7-13(3)28-19-16(8-2)17-20(21(35)18(19)26)29-23(27)30-22(17)31-11-14-9-10-15(12-31)32(14)24(33)34-25(4,5)6/h8,13-15H,7,9-12,35H2,1-6H3/b16-8-,28-19-
• InChIKey: KFSOHKIVEMGYTE-JWVHKIFKSA-N
• XLogP: 6.31
• TPSA: 70.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.91
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172596380) is tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C/C=C1C(=N\C(C)CC)\C(Br)=C(P)c2nc(Cl)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2\1.

What is the InChIKey of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is KFSOHKIVEMGYTE-JWVHKIFKSA-N. The full InChI is InChI=1S/C25H34BrClN5O2P/c1-7-13(3)28-19-16(8-2)17-20(21(35)18(19)26)29-23(27)30-22(17)31-11-14-9-10-15(12-31)32(14)24(33)34-25(4,5)6/h8,13-15H,7,9-12,35H2,1-6H3/b16-8-,28-19-.

What are the key properties of tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 582.91 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172596380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).