(7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

C25H33FN2O2 — CID 70672425

IUPAC(7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)[C@H](CN4CCCCC4)C[C@]3(CF)CC[C@@H]12
InChIInChI=1S/C25H33FN2O2/c1-23(2)20-7-8-25(16-26)13-18(15-28-9-5-4-6-10-28)19(29)11-21(25)24(20,3)12-17(14-27)22(23)30/h11-12,18,20H,4-10,13,15-16H2,1-3H3/t18-,20-,24?,25-/m0/s1
InChIKeyPLJDBJBCSLVANP-UGGKSWNVSA-N
MW412.55 g/mol
LogP4.42
Rot. Bonds3

About (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

(7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (PubChem CID 70672425) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
PubChem CID70672425
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name(7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)[C@H](CN4CCCCC4)C[C@]3(CF)CC[C@@H]12
InChIInChI=1S/C25H33FN2O2/c1-23(2)20-7-8-25(16-26)13-18(15-28-9-5-4-6-10-28)19(29)11-21(25)24(20,3)12-17(14-27)22(23)30/h11-12,18,20H,4-10,13,15-16H2,1-3H3/t18-,20-,24?,25-/m0/s1
InChIKeyPLJDBJBCSLVANP-UGGKSWNVSA-N
XLogP4.42
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The IUPAC name of (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (CID 70672425) is (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.
What is the SMILES notation for (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The canonical SMILES for (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is CC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)[C@H](CN4CCCCC4)C[C@]3(CF)CC[C@@H]12.
What is the InChIKey of (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The InChIKey is PLJDBJBCSLVANP-UGGKSWNVSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-23(2)20-7-8-25(16-26)13-18(15-28-9-5-4-6-10-28)19(29)11-21(25)24(20,3)12-17(14-27)22(23)30/h11-12,18,20H,4-10,13,15-16H2,1-3H3/t18-,20-,24?,25-/m0/s1.
What are the key properties of (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
(7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile has a molecular weight of 412.55 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is sourced from PubChem (CID 70672425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).