1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine

C27H36FNO — CID 123423516

IUPAC1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine
SMILESC=C[C@@]1(C)CC=C2C(CCC3[C@@]2(C)CCC[C@@]3(C)C=NOCc2ccc(F)cc2)C1
InChIInChI=1S/C27H36FNO/c1-5-25(2)16-13-23-21(17-25)9-12-24-26(3,14-6-15-27(23,24)4)19-29-30-18-20-7-10-22(28)11-8-20/h5,7-8,10-11,13,19,21,24H,1,6,9,12,14-18H2,2-4H3/t21?,24?,25-,26-,27-/m0/s1
InChIKeyGVDZCNLUGRQULK-IIACSLLASA-N
MW409.59 g/mol
LogP7.46
Rot. Bonds5

About 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine

1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine (PubChem CID 123423516) has the molecular formula C27H36FNO and a molecular weight of 409.59 g/mol. Its IUPAC name is 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine
PubChem CID123423516
Molecular FormulaC27H36FNO
Molecular Weight409.59 g/mol
Exact Mass409.28
IUPAC Name1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine
SMILESC=C[C@@]1(C)CC=C2C(CCC3[C@@]2(C)CCC[C@@]3(C)C=NOCc2ccc(F)cc2)C1
InChIInChI=1S/C27H36FNO/c1-5-25(2)16-13-23-21(17-25)9-12-24-26(3,14-6-15-27(23,24)4)19-29-30-18-20-7-10-22(28)11-8-20/h5,7-8,10-11,13,19,21,24H,1,6,9,12,14-18H2,2-4H3/t21?,24?,25-,26-,27-/m0/s1
InChIKeyGVDZCNLUGRQULK-IIACSLLASA-N
XLogP7.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine?
The IUPAC name of 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine (CID 123423516) is 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine.
What is the SMILES notation for 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine?
The canonical SMILES for 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine is C=C[C@@]1(C)CC=C2C(CCC3[C@@]2(C)CCC[C@@]3(C)C=NOCc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine?
The InChIKey is GVDZCNLUGRQULK-IIACSLLASA-N. The full InChI is InChI=1S/C27H36FNO/c1-5-25(2)16-13-23-21(17-25)9-12-24-26(3,14-6-15-27(23,24)4)19-29-30-18-20-7-10-22(28)11-8-20/h5,7-8,10-11,13,19,21,24H,1,6,9,12,14-18H2,2-4H3/t21?,24?,25-,26-,27-/m0/s1.
What are the key properties of 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine?
1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine has a molecular weight of 409.59 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-N-[(4-fluorophenyl)methoxy]methanimine is sourced from PubChem (CID 123423516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).