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

C31H35F2N3O4 — CID 123429126

IUPAC6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1C(F)CC1C3(C)CC4CN(c5nc6ccccc6[nH]5)CC4(C(=O)CO)C3(C)CC(O)C12F
InChIInChI=1S/C31H35F2N3O4/c1-27-9-8-18(38)10-19(27)20(32)11-23-28(2)12-17-14-36(26-34-21-6-4-5-7-22(21)35-26)16-30(17,25(40)15-37)29(28,3)13-24(39)31(23,27)33/h4-10,17,20,23-24,37,39H,11-16H2,1-3H3,(H,34,35)
InChIKeySSIXFSRRJFFPNF-UHFFFAOYSA-N
MW551.63 g/mol
LogP3.87
Rot. Bonds3

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

6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123429126) has the molecular formula C31H35F2N3O4 and a molecular weight of 551.63 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123429126
Molecular FormulaC31H35F2N3O4
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Name6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1C(F)CC1C3(C)CC4CN(c5nc6ccccc6[nH]5)CC4(C(=O)CO)C3(C)CC(O)C12F
InChIInChI=1S/C31H35F2N3O4/c1-27-9-8-18(38)10-19(27)20(32)11-23-28(2)12-17-14-36(26-34-21-6-4-5-7-22(21)35-26)16-30(17,25(40)15-37)29(28,3)13-24(39)31(23,27)33/h4-10,17,20,23-24,37,39H,11-16H2,1-3H3,(H,34,35)
InChIKeySSIXFSRRJFFPNF-UHFFFAOYSA-N
XLogP3.87
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123429126) is 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC12C=CC(=O)C=C1C(F)CC1C3(C)CC4CN(c5nc6ccccc6[nH]5)CC4(C(=O)CO)C3(C)CC(O)C12F.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is SSIXFSRRJFFPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O4/c1-27-9-8-18(38)10-19(27)20(32)11-23-28(2)12-17-14-36(26-34-21-6-4-5-7-22(21)35-26)16-30(17,25(40)15-37)29(28,3)13-24(39)31(23,27)33/h4-10,17,20,23-24,37,39H,11-16H2,1-3H3,(H,34,35).
What are the key properties of 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 551.63 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123429126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).