3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide

C19H16BrClN2O3 — CID 163379254

About 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide

3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide (PubChem CID 163379254) has the molecular formula C19H16BrClN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
• PubChem CID: 163379254
• Molecular Formula: C19H16BrClN2O3
• Molecular Weight: 435.71 g/mol
• Exact Mass: 434.00
• IUPAC Name: 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
• SMILES: O=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1occc1Br
• InChI: InChI=1S/C19H16BrClN2O3/c20-13-3-4-25-16(13)17(24)22-12-8-19(9-12)6-10(7-19)18-23-14-5-11(21)1-2-15(14)26-18/h1-5,10,12H,6-9H2,(H,22,24)
• InChIKey: ZMMIOFCCHDLZKO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide?

The IUPAC name of 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide (CID 163379254) is 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide.

What is the SMILES notation for 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide?

The canonical SMILES for 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide is O=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1occc1Br.

What is the InChIKey of 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide?

The InChIKey is ZMMIOFCCHDLZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O3/c20-13-3-4-25-16(13)17(24)22-12-8-19(9-12)6-10(7-19)18-23-14-5-11(21)1-2-15(14)26-18/h1-5,10,12H,6-9H2,(H,22,24).

What are the key properties of 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide?

3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide has a molecular weight of 435.71 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 163379254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).