[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]-phenylmethanone

C39H47FN2O3 — CID 4674252

IUPAC[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]-phenylmethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H47FN2O3/c1-35-15-12-30(43)24-37(35)18-19-39(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(39)14-17-38(36,45)26-41-20-22-42(23-21-41)29-10-8-28(40)9-11-29/h3-11,18-19,25,30,32-33,43,45H,12-17,20-24,26H2,1-2H3
InChIKeyBOTMDJBCISRWKS-UHFFFAOYSA-N
MW610.81 g/mol
LogP6.42
Rot. Bonds5

About [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]-phenylmethanone

[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]-phenylmethanone (PubChem CID 4674252) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone.

Molecular Properties

Compound Name[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]-phenylmethanone
PubChem CID4674252
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H47FN2O3/c1-35-15-12-30(43)24-37(35)18-19-39(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(39)14-17-38(36,45)26-41-20-22-42(23-21-41)29-10-8-28(40)9-11-29/h3-11,18-19,25,30,32-33,43,45H,12-17,20-24,26H2,1-2H3
InChIKeyBOTMDJBCISRWKS-UHFFFAOYSA-N
XLogP6.42
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 ≤ 56.42
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone with MolForge

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Related Compounds

(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134415868
US11124537, Table 3.16.2
CID 129304754
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56675360
US11124537, Table 3.43.1
CID 129304710
(3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6724870
(8S,9S,10R,11S,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 15230787
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-N-phenylbenzamide
CID 53345597
(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,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53346462
(8S,9S,10R,13S,14S,17R)-17-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57204083
(1R,3aS,5aR,5bR,9S,11aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 57949921

Frequently Asked Questions

What is the IUPAC name of [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]-phenylmethanone?
The IUPAC name of [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]-phenylmethanone (CID 4674252) is [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]-phenylmethanone.
What is the SMILES notation for [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]-phenylmethanone?
The canonical SMILES for [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]-phenylmethanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [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]-phenylmethanone?
The InChIKey is BOTMDJBCISRWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN2O3/c1-35-15-12-30(43)24-37(35)18-19-39(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(39)14-17-38(36,45)26-41-20-22-42(23-21-41)29-10-8-28(40)9-11-29/h3-11,18-19,25,30,32-33,43,45H,12-17,20-24,26H2,1-2H3.
What are the key properties of [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]-phenylmethanone?
[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]-phenylmethanone has a molecular weight of 610.81 g/mol, XLogP of 6.42, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone is sourced from PubChem (CID 4674252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).