3-[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]piperidin-4-yl]-1H-benzimidazol-2-one

C41H47F2N3O4 — CID 4300894

IUPAC3-[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]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(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)
InChIKeyYHHRKBSOZIWHMT-UHFFFAOYSA-N
MW683.84 g/mol
LogP6.72
Rot. Bonds5

About 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one

3-[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]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 4300894) has the molecular formula C41H47F2N3O4 and a molecular weight of 683.84 g/mol. Its IUPAC name is 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[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]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID4300894
Molecular FormulaC41H47F2N3O4
Molecular Weight683.84 g/mol
Exact Mass683.35
IUPAC Name3-[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]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(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)
InChIKeyYHHRKBSOZIWHMT-UHFFFAOYSA-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-[[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

(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 69190436
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylacetyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899677
(1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 162294867
1-(1-Adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
CID 3347635
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-(1-phenylethyl)-1-propylurea
CID 3366423
[5-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
CID 3371101
[5-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(2-phenylphenyl)methanone
CID 3371104
1-(1-Adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 3409959
1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea
CID 3474823
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]-1-(3-methoxypropyl)-3-phenylurea
CID 3484054
1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
CID 3484056
8-[[17-[2-(2-Chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3540179

Frequently Asked Questions

What is the IUPAC name of 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one (CID 4300894) is 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is YHHRKBSOZIWHMT-UHFFFAOYSA-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).
What are the key properties of 3-[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]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[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]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-[[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 4300894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).