(4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium

C30H30FN4O2+ — CID 20740086

IUPAC(4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc([N+](=O)c5ccc(F)cc5)cc4)[nH]c3c1)C2
InChIInChI=1S/C30H29FN4O2/c1-29(2)20-14-15-30(29,3)26(17-20)34-28(36)19-6-13-24-25(16-19)33-27(32-24)18-4-9-22(10-5-18)35(37)23-11-7-21(31)8-12-23/h4-13,16,20,26H,14-15,17H2,1-3H3,(H-,32,33,34,36,37)/p+1
InChIKeyPZITVEWGLQAETB-UHFFFAOYSA-O
MW497.59 g/mol
LogP6.91
Rot. Bonds5

About (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium

(4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium (PubChem CID 20740086) has the molecular formula C30H30FN4O2+ and a molecular weight of 497.59 g/mol. Its IUPAC name is (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium.

Molecular Properties

Compound Name(4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium
PubChem CID20740086
Molecular FormulaC30H30FN4O2+
Molecular Weight497.59 g/mol
Exact Mass497.23
IUPAC Name(4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc([N+](=O)c5ccc(F)cc5)cc4)[nH]c3c1)C2
InChIInChI=1S/C30H29FN4O2/c1-29(2)20-14-15-30(29,3)26(17-20)34-28(36)19-6-13-24-25(16-19)33-27(32-24)18-4-9-22(10-5-18)35(37)23-11-7-21(31)8-12-23/h4-13,16,20,26H,14-15,17H2,1-3H3,(H-,32,33,34,36,37)/p+1
InChIKeyPZITVEWGLQAETB-UHFFFAOYSA-O
XLogP6.91
TPSA77.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium?
The IUPAC name of (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium (CID 20740086) is (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium.
What is the SMILES notation for (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium?
The canonical SMILES for (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium is CC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc([N+](=O)c5ccc(F)cc5)cc4)[nH]c3c1)C2.
What is the InChIKey of (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium?
The InChIKey is PZITVEWGLQAETB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29FN4O2/c1-29(2)20-14-15-30(29,3)26(17-20)34-28(36)19-6-13-24-25(16-19)33-27(32-24)18-4-9-22(10-5-18)35(37)23-11-7-21(31)8-12-23/h4-13,16,20,26H,14-15,17H2,1-3H3,(H-,32,33,34,36,37)/p+1.
What are the key properties of (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium?
(4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium has a molecular weight of 497.59 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium is sourced from PubChem (CID 20740086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).