1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone

C31H34FNO2 — CID 147379199

IUPAC1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(C)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H34FNO2/c1-21-24(9-6-16-33-21)18-29(34)26-11-13-28-25(17-26)10-12-27-20-31(35,22(2)32)15-14-30(27,28)19-23-7-4-3-5-8-23/h3-9,11,13,16-17,22,27,35H,10,12,14-15,18-20H2,1-2H3/t22?,27-,30+,31-/m1/s1
InChIKeyDKPYPARLNWGKDN-KNNVEXGBSA-N
MW471.62 g/mol
LogP6.13
Rot. Bonds6

About 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone

1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 147379199) has the molecular formula C31H34FNO2 and a molecular weight of 471.62 g/mol. Its IUPAC name is 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID147379199
Molecular FormulaC31H34FNO2
Molecular Weight471.62 g/mol
Exact Mass471.26
IUPAC Name1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(C)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H34FNO2/c1-21-24(9-6-16-33-21)18-29(34)26-11-13-28-25(17-26)10-12-27-20-31(35,22(2)32)15-14-30(27,28)19-23-7-4-3-5-8-23/h3-9,11,13,16-17,22,27,35H,10,12,14-15,18-20H2,1-2H3/t22?,27-,30+,31-/m1/s1
InChIKeyDKPYPARLNWGKDN-KNNVEXGBSA-N
XLogP6.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone (CID 147379199) is 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone is Cc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(C)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is DKPYPARLNWGKDN-KNNVEXGBSA-N. The full InChI is InChI=1S/C31H34FNO2/c1-21-24(9-6-16-33-21)18-29(34)26-11-13-28-25(17-26)10-12-27-20-31(35,22(2)32)15-14-30(27,28)19-23-7-4-3-5-8-23/h3-9,11,13,16-17,22,27,35H,10,12,14-15,18-20H2,1-2H3/t22?,27-,30+,31-/m1/s1.
What are the key properties of 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone?
1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 471.62 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 147379199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).