3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C41H47F2N3O4 — CID 6667501

IUPAC3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C41H47F2N3O4/c1-37-14-9-27(47)22-39(37)17-18-41(28(23-39)35(48)25-7-8-29(42)30(43)21-25)33(37)10-15-38(2)34(41)11-16-40(38,50)24-45-19-12-26(13-20-45)46-32-6-4-3-5-31(32)44-36(46)49/h3-8,17-18,21,23,26-27,33-34,47,50H,9-16,19-20,22,24H2,1-2H3,(H,44,49)/t27?,33-,34-,37-,38+,39+,40-,41-/m1/s1
InChIKeyYHHRKBSOZIWHMT-IXGCNPQGSA-N
MW683.84 g/mol
LogP6.72
Rot. Bonds5

About 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 6667501) has the molecular formula C41H47F2N3O4 and a molecular weight of 683.84 g/mol. Its IUPAC name is 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID6667501
Molecular FormulaC41H47F2N3O4
Molecular Weight683.84 g/mol
Exact Mass683.35
IUPAC Name3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C41H47F2N3O4/c1-37-14-9-27(47)22-39(37)17-18-41(28(23-39)35(48)25-7-8-29(42)30(43)21-25)33(37)10-15-38(2)34(41)11-16-40(38,50)24-45-19-12-26(13-20-45)46-32-6-4-3-5-31(32)44-36(46)49/h3-8,17-18,21,23,26-27,33-34,47,50H,9-16,19-20,22,24H2,1-2H3,(H,44,49)/t27?,33-,34-,37-,38+,39+,40-,41-/m1/s1
InChIKeyYHHRKBSOZIWHMT-IXGCNPQGSA-N
XLogP6.72
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 4300897
(3,4-difluorophenyl)-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4547165
[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
CID 6725177
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
CID 6725267
[(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
CID 6726524
[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
CID 4105227
1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
CID 3581144
[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(1-benzothiophen-2-yl)methanone
CID 6725332
cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4096123
[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
CID 6725331
N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 6726356
1-[4-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperazin-1-yl]ethanone
CID 5130423

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 6667501) is 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is YHHRKBSOZIWHMT-IXGCNPQGSA-N. The full InChI is InChI=1S/C41H47F2N3O4/c1-37-14-9-27(47)22-39(37)17-18-41(28(23-39)35(48)25-7-8-29(42)30(43)21-25)33(37)10-15-38(2)34(41)11-16-40(38,50)24-45-19-12-26(13-20-45)46-32-6-4-3-5-31(32)44-36(46)49/h3-8,17-18,21,23,26-27,33-34,47,50H,9-16,19-20,22,24H2,1-2H3,(H,44,49)/t27?,33-,34-,37-,38+,39+,40-,41-/m1/s1.
What are the key properties of 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 683.84 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 6667501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).