8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C20H19BrN4O2 — CID 25071929

IUPAC8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(c3nc4ccc(Br)cc4[nH]3)CC2)CN1c1ccccc1
InChIInChI=1S/C20H19BrN4O2/c21-14-6-7-16-17(12-14)23-18(22-16)24-10-8-20(9-11-24)13-25(19(26)27-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyVNMDTHYZNXLTIK-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.32
Rot. Bonds2

About 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 25071929) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID25071929
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC Name8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(c3nc4ccc(Br)cc4[nH]3)CC2)CN1c1ccccc1
InChIInChI=1S/C20H19BrN4O2/c21-14-6-7-16-17(12-14)23-18(22-16)24-10-8-20(9-11-24)13-25(19(26)27-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyVNMDTHYZNXLTIK-UHFFFAOYSA-N
XLogP4.32
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 25071929) is 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(c3nc4ccc(Br)cc4[nH]3)CC2)CN1c1ccccc1.
What is the InChIKey of 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is VNMDTHYZNXLTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c21-14-6-7-16-17(12-14)23-18(22-16)24-10-8-20(9-11-24)13-25(19(26)27-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,23).
What are the key properties of 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 427.30 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-bromo-1H-benzimidazol-2-yl)-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 25071929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).