(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine

C27H38BrN5O2 — CID 172596255

About (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine

(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine (PubChem CID 172596255) has the molecular formula C27H38BrN5O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine.

Molecular Properties

• Compound Name: (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
• PubChem CID: 172596255
• Molecular Formula: C27H38BrN5O2
• Molecular Weight: 544.54 g/mol
• Exact Mass: 543.22
• IUPAC Name: (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1
• InChI: InChI=1S/C27H38BrN5O2/c1-4-19(3)29-24-20(5-2)23-22(17-21(24)28)30-26(31-25(23)32-11-8-15-34-16-14-32)35-18-27-9-6-12-33(27)13-7-10-27/h5,17,19H,4,6-16,18H2,1-3H3/b20-5-,29-24-
• InChIKey: HGRNNUZUVMVTEJ-YOBWCOISSA-N
• XLogP: 5.10
• TPSA: 63.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	5.10
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 (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?

The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine (CID 172596255) is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine.

What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?

The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1.

What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?

The InChIKey is HGRNNUZUVMVTEJ-YOBWCOISSA-N. The full InChI is InChI=1S/C27H38BrN5O2/c1-4-19(3)29-24-20(5-2)23-22(17-21(24)28)30-26(31-25(23)32-11-8-15-34-16-14-32)35-18-27-9-6-12-33(27)13-7-10-27/h5,17,19H,4,6-16,18H2,1-3H3/b20-5-,29-24-.

What are the key properties of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?

(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine has a molecular weight of 544.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine is sourced from PubChem (CID 172596255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).