[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]-(2-phenylphenyl)methanone

C45H51FN2O3 — CID 4231481

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]-(2-phenylphenyl)methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)CC(O)CC1
InChIInChI=1S/C45H51FN2O3/c1-32-9-8-23-44(2)42(22-24-45(44,51)31-47-25-27-48(28-26-47)36-18-16-35(46)17-19-36)39-21-15-33(29-37(49)20-14-32)30-41(39)43(50)40-13-7-6-12-38(40)34-10-4-3-5-11-34/h3-7,9-13,15-19,21,30,37,42,49,51H,8,14,20,22-29,31H2,1-2H3
InChIKeyVDHBXGVZSAGQKG-UHFFFAOYSA-N
MW686.91 g/mol
LogP8.58
Rot. Bonds6

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]-(2-phenylphenyl)methanone

[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]-(2-phenylphenyl)methanone (PubChem CID 4231481) has the molecular formula C45H51FN2O3 and a molecular weight of 686.91 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]-(2-phenylphenyl)methanone.

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]-(2-phenylphenyl)methanone
PubChem CID4231481
Molecular FormulaC45H51FN2O3
Molecular Weight686.91 g/mol
Exact Mass686.39
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]-(2-phenylphenyl)methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)CC(O)CC1
InChIInChI=1S/C45H51FN2O3/c1-32-9-8-23-44(2)42(22-24-45(44,51)31-47-25-27-48(28-26-47)36-18-16-35(46)17-19-36)39-21-15-33(29-37(49)20-14-32)30-41(39)43(50)40-13-7-6-12-38(40)34-10-4-3-5-11-34/h3-7,9-13,15-19,21,30,37,42,49,51H,8,14,20,22-29,31H2,1-2H3
InChIKeyVDHBXGVZSAGQKG-UHFFFAOYSA-N
XLogP8.58
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 58.58
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]-(2-phenylphenyl)methanone 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
2-(2-Chloro-6-fluorophenyl)-1-[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]ethanone
CID 3371103
[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-(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]-(2-phenylphenyl)methanone?
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]-(2-phenylphenyl)methanone (CID 4231481) 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]-(2-phenylphenyl)methanone.
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]-(2-phenylphenyl)methanone?
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]-(2-phenylphenyl)methanone is CC1=CCCC2(C)C(CCC2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccccc2-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]-(2-phenylphenyl)methanone?
The InChIKey is VDHBXGVZSAGQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FN2O3/c1-32-9-8-23-44(2)42(22-24-45(44,51)31-47-25-27-48(28-26-47)36-18-16-35(46)17-19-36)39-21-15-33(29-37(49)20-14-32)30-41(39)43(50)40-13-7-6-12-38(40)34-10-4-3-5-11-34/h3-7,9-13,15-19,21,30,37,42,49,51H,8,14,20,22-29,31H2,1-2H3.
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]-(2-phenylphenyl)methanone?
[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]-(2-phenylphenyl)methanone has a molecular weight of 686.91 g/mol, XLogP of 8.58, 6 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]-(2-phenylphenyl)methanone is sourced from PubChem (CID 4231481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).