1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one

C26H21BrClFN4O — CID 59686031

IUPAC1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one
SMILESO=C1N(c2ccc(F)cc2)C(c2ccc(Br)cc2)C12CCN(c1nc3ccc(Cl)cc3[nH]1)CC2
InChIInChI=1S/C26H21BrClFN4O/c27-17-3-1-16(2-4-17)23-26(24(34)33(23)20-8-6-19(29)7-9-20)11-13-32(14-12-26)25-30-21-10-5-18(28)15-22(21)31-25/h1-10,15,23H,11-14H2,(H,30,31)
InChIKeyPWOUYEMAJBJEQK-UHFFFAOYSA-N
MW539.84 g/mol
LogP6.49
Rot. Bonds3

About 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one

1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 59686031) has the molecular formula C26H21BrClFN4O and a molecular weight of 539.84 g/mol. Its IUPAC name is 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID59686031
Molecular FormulaC26H21BrClFN4O
Molecular Weight539.84 g/mol
Exact Mass538.06
IUPAC Name1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one
SMILESO=C1N(c2ccc(F)cc2)C(c2ccc(Br)cc2)C12CCN(c1nc3ccc(Cl)cc3[nH]1)CC2
InChIInChI=1S/C26H21BrClFN4O/c27-17-3-1-16(2-4-17)23-26(24(34)33(23)20-8-6-19(29)7-9-20)11-13-32(14-12-26)25-30-21-10-5-18(28)15-22(21)31-25/h1-10,15,23H,11-14H2,(H,30,31)
InChIKeyPWOUYEMAJBJEQK-UHFFFAOYSA-N
XLogP6.49
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.84
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one (CID 59686031) is 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one is O=C1N(c2ccc(F)cc2)C(c2ccc(Br)cc2)C12CCN(c1nc3ccc(Cl)cc3[nH]1)CC2.
What is the InChIKey of 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is PWOUYEMAJBJEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClFN4O/c27-17-3-1-16(2-4-17)23-26(24(34)33(23)20-8-6-19(29)7-9-20)11-13-32(14-12-26)25-30-21-10-5-18(28)15-22(21)31-25/h1-10,15,23H,11-14H2,(H,30,31).
What are the key properties of 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one?
1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 539.84 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-7-(6-chloro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 59686031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).