(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C30H33F2N3O4 — CID 71245315

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5nc6ccccc6[nH]5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H33F2N3O4/c1-27-8-7-17(37)10-20(27)21(31)11-19-18-9-16-13-35(26-33-22-5-3-4-6-23(22)34-26)15-29(16,25(39)14-36)28(18,2)12-24(38)30(19,27)32/h3-8,10,16,18-19,21,24,36,38H,9,11-15H2,1-2H3,(H,33,34)/t16-,18-,19-,21-,24-,27-,28-,29+,30-/m0/s1
InChIKeyNJSSYALINLDOMF-KRYQYMIDSA-N
MW537.61 g/mol
LogP3.48
Rot. Bonds3

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 71245315) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID71245315
Molecular FormulaC30H33F2N3O4
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5nc6ccccc6[nH]5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H33F2N3O4/c1-27-8-7-17(37)10-20(27)21(31)11-19-18-9-16-13-35(26-33-22-5-3-4-6-23(22)34-26)15-29(16,25(39)14-36)28(18,2)12-24(38)30(19,27)32/h3-8,10,16,18-19,21,24,36,38H,9,11-15H2,1-2H3,(H,33,34)/t16-,18-,19-,21-,24-,27-,28-,29+,30-/m0/s1
InChIKeyNJSSYALINLDOMF-KRYQYMIDSA-N
XLogP3.48
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 71245315) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5nc6ccccc6[nH]5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is NJSSYALINLDOMF-KRYQYMIDSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-27-8-7-17(37)10-20(27)21(31)11-19-18-9-16-13-35(26-33-22-5-3-4-6-23(22)34-26)15-29(16,25(39)14-36)28(18,2)12-24(38)30(19,27)32/h3-8,10,16,18-19,21,24,36,38H,9,11-15H2,1-2H3,(H,33,34)/t16-,18-,19-,21-,24-,27-,28-,29+,30-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 537.61 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 71245315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).