5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

C28H35FN4O3 — CID 123435704

IUPAC5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6nc(N)[nH]c6c5)C2(C)CCC4(F)C=C3C(O)C1O
InChIInChI=1S/C28H35FN4O3/c1-25-8-10-27(29)13-17-22(34)23(35)20(33(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-18-19(12-15)32-24(30)31-18/h4-6,12-13,20-23,34-35H,7-11,14H2,1-3H3,(H3,30,31,32)
InChIKeyVKIYJFLDOGIWAS-UHFFFAOYSA-N
MW494.61 g/mol
LogP3.34
Rot. Bonds2

About 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (PubChem CID 123435704) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

Molecular Properties

Compound Name5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
PubChem CID123435704
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6nc(N)[nH]c6c5)C2(C)CCC4(F)C=C3C(O)C1O
InChIInChI=1S/C28H35FN4O3/c1-25-8-10-27(29)13-17-22(34)23(35)20(33(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-18-19(12-15)32-24(30)31-18/h4-6,12-13,20-23,34-35H,7-11,14H2,1-3H3,(H3,30,31,32)
InChIKeyVKIYJFLDOGIWAS-UHFFFAOYSA-N
XLogP3.34
TPSA107.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The IUPAC name of 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (CID 123435704) is 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.
What is the SMILES notation for 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The canonical SMILES for 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is CN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6nc(N)[nH]c6c5)C2(C)CCC4(F)C=C3C(O)C1O.
What is the InChIKey of 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The InChIKey is VKIYJFLDOGIWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-25-8-10-27(29)13-17-22(34)23(35)20(33(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-18-19(12-15)32-24(30)31-18/h4-6,12-13,20-23,34-35H,7-11,14H2,1-3H3,(H3,30,31,32).
What are the key properties of 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol has a molecular weight of 494.61 g/mol, XLogP of 3.34, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is sourced from PubChem (CID 123435704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).