[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone

C39H47FN2O3 — CID 4104754

IUPAC[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
InChIInChI=1S/C39H47FN2O3/c1-28-7-6-19-38(2)36(18-20-39(38,45)27-41-21-23-42(24-22-41)32-14-12-31(40)13-15-32)34-17-11-29(25-33(43)16-10-28)26-35(34)37(44)30-8-4-3-5-9-30/h3-5,7-9,11-15,17,26,33,36,43,45H,6,10,16,18-25,27H2,1-2H3
InChIKeyGXKWNAFOYQPXHF-UHFFFAOYSA-N
MW610.81 g/mol
LogP6.92
Rot. Bonds5

About [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone

[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone (PubChem CID 4104754) has the molecular formula C39H47FN2O3 and a molecular weight of 610.81 g/mol. Its IUPAC name is [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
PubChem CID4104754
Molecular FormulaC39H47FN2O3
Molecular Weight610.81 g/mol
Exact Mass610.36
IUPAC Name[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
InChIInChI=1S/C39H47FN2O3/c1-28-7-6-19-38(2)36(18-20-39(38,45)27-41-21-23-42(24-22-41)32-14-12-31(40)13-15-32)34-17-11-29(25-33(43)16-10-28)26-35(34)37(44)30-8-4-3-5-9-30/h3-5,7-9,11-15,17,26,33,36,43,45H,6,10,16,18-25,27H2,1-2H3
InChIKeyGXKWNAFOYQPXHF-UHFFFAOYSA-N
XLogP6.92
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone with MolForge

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Related Compounds

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345599
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345918
(11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88918148
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89314643
(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89314644
(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89438110
[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-Benzyl-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 3403294
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
(3,4-Difluorophenyl)-[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3453999
(3,4-difluorophenyl)-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3578105

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The IUPAC name of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone (CID 4104754) is [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone.
What is the SMILES notation for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The canonical SMILES for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone is CC1=CCCC2(C)C(CCC2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1.
What is the InChIKey of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The InChIKey is GXKWNAFOYQPXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN2O3/c1-28-7-6-19-38(2)36(18-20-39(38,45)27-41-21-23-42(24-22-41)32-14-12-31(40)13-15-32)34-17-11-29(25-33(43)16-10-28)26-35(34)37(44)30-8-4-3-5-9-30/h3-5,7-9,11-15,17,26,33,36,43,45H,6,10,16,18-25,27H2,1-2H3.
What are the key properties of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone has a molecular weight of 610.81 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone is sourced from PubChem (CID 4104754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).