(2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol

C28H41F2NO2 — CID 71216012

IUPAC(2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol
SMILESCC1C[C@H](NCc2ccc(F)c(F)c2)CC[C@H](C)C2CCC3=C(CCC3(C)C)C2[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H41F2NO2/c1-16-5-7-19(31-15-18-6-10-23(29)24(30)14-18)13-17(2)26(32)27(33)25-20(16)8-9-22-21(25)11-12-28(22,3)4/h6,10,14,16-17,19-20,25-27,31-33H,5,7-9,11-13,15H2,1-4H3/t16-,17?,19+,20?,25?,26+,27+/m0/s1
InChIKeyUYTOCLQGPSWAKF-WXEHVPOOSA-N
MW461.64 g/mol
LogP5.74
Rot. Bonds3

About (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol

(2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol (PubChem CID 71216012) has the molecular formula C28H41F2NO2 and a molecular weight of 461.64 g/mol. Its IUPAC name is (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol.

Molecular Properties

Compound Name(2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol
PubChem CID71216012
Molecular FormulaC28H41F2NO2
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name(2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol
SMILESCC1C[C@H](NCc2ccc(F)c(F)c2)CC[C@H](C)C2CCC3=C(CCC3(C)C)C2[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H41F2NO2/c1-16-5-7-19(31-15-18-6-10-23(29)24(30)14-18)13-17(2)26(32)27(33)25-20(16)8-9-22-21(25)11-12-28(22,3)4/h6,10,14,16-17,19-20,25-27,31-33H,5,7-9,11-13,15H2,1-4H3/t16-,17?,19+,20?,25?,26+,27+/m0/s1
InChIKeyUYTOCLQGPSWAKF-WXEHVPOOSA-N
XLogP5.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol with MolForge

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Related Compounds

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CID 62396100
N-[(3,4-difluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702377
4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
CID 64738706
N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79958969
4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline
CID 114547589
[3-[[(3,4-dimethylcyclohexyl)amino]methyl]phenyl]methanol
CID 104854163
N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine
CID 81441214
N-[(3,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091754
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64743242
[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
CID 56776658
N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114544151

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol?
The IUPAC name of (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol (CID 71216012) is (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol.
What is the SMILES notation for (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol?
The canonical SMILES for (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol is CC1C[C@H](NCc2ccc(F)c(F)c2)CC[C@H](C)C2CCC3=C(CCC3(C)C)C2[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol?
The InChIKey is UYTOCLQGPSWAKF-WXEHVPOOSA-N. The full InChI is InChI=1S/C28H41F2NO2/c1-16-5-7-19(31-15-18-6-10-23(29)24(30)14-18)13-17(2)26(32)27(33)25-20(16)8-9-22-21(25)11-12-28(22,3)4/h6,10,14,16-17,19-20,25-27,31-33H,5,7-9,11-13,15H2,1-4H3/t16-,17?,19+,20?,25?,26+,27+/m0/s1.
What are the key properties of (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol?
(2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol has a molecular weight of 461.64 g/mol, XLogP of 5.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8R,9R)-5-[(3,4-difluorophenyl)methylamino]-2,7,14,14-tetramethyltricyclo[8.7.0.011,15]heptadec-11(15)-ene-8,9-diol is sourced from PubChem (CID 71216012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).