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

C25H33FN2O2 — CID 58802189

IUPAC(4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@H](CN4CCCCC4)C[C@]3(CF)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C25H33FN2O2/c1-23(2)20-8-9-25(16-26)13-17(15-28-10-6-5-7-11-28)19(29)12-21(25)24(20,3)14-18(27-4)22(23)30/h12,14,17,20H,5-11,13,15-16H2,1-3H3/t17-,20-,24-,25-/m0/s1
InChIKeyTZKCACLSPMTOFH-IOYLPZCQSA-N
MW412.55 g/mol
LogP4.77
Rot. Bonds3

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

(4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione (PubChem CID 58802189) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione.

Molecular Properties

Compound Name(4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione
PubChem CID58802189
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name(4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@H](CN4CCCCC4)C[C@]3(CF)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C25H33FN2O2/c1-23(2)20-8-9-25(16-26)13-17(15-28-10-6-5-7-11-28)19(29)12-21(25)24(20,3)14-18(27-4)22(23)30/h12,14,17,20H,5-11,13,15-16H2,1-3H3/t17-,20-,24-,25-/m0/s1
InChIKeyTZKCACLSPMTOFH-IOYLPZCQSA-N
XLogP4.77
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione?
The IUPAC name of (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione (CID 58802189) is (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione.
What is the SMILES notation for (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione?
The canonical SMILES for (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@H](CN4CCCCC4)C[C@]3(CF)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione?
The InChIKey is TZKCACLSPMTOFH-IOYLPZCQSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-23(2)20-8-9-25(16-26)13-17(15-28-10-6-5-7-11-28)19(29)12-21(25)24(20,3)14-18(27-4)22(23)30/h12,14,17,20H,5-11,13,15-16H2,1-3H3/t17-,20-,24-,25-/m0/s1.
What are the key properties of (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione?
(4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione has a molecular weight of 412.55 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aR,10aR)-8a-(fluoromethyl)-3-isocyano-1,1,4a-trimethyl-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione is sourced from PubChem (CID 58802189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).