N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine

C27H34FN — CID 118717332

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3cccc(F)c3)CCC[C@]21C
InChIInChI=1S/C27H34FN/c1-19(2)21-9-11-24-22(16-21)10-12-25-26(3,13-6-14-27(24,25)4)18-29-17-20-7-5-8-23(28)15-20/h5,7-9,11,15-17,19,25H,6,10,12-14,18H2,1-4H3/b29-17+/t25-,26-,27+/m0/s1
InChIKeyHUJCQIMWAIILDP-MTFBIFNKSA-N
MW391.57 g/mol
LogP7.08
Rot. Bonds4

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine (PubChem CID 118717332) has the molecular formula C27H34FN and a molecular weight of 391.57 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine
PubChem CID118717332
Molecular FormulaC27H34FN
Molecular Weight391.57 g/mol
Exact Mass391.27
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3cccc(F)c3)CCC[C@]21C
InChIInChI=1S/C27H34FN/c1-19(2)21-9-11-24-22(16-21)10-12-25-26(3,13-6-14-27(24,25)4)18-29-17-20-7-5-8-23(28)15-20/h5,7-9,11,15-17,19,25H,6,10,12-14,18H2,1-4H3/b29-17+/t25-,26-,27+/m0/s1
InChIKeyHUJCQIMWAIILDP-MTFBIFNKSA-N
XLogP7.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.57
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine (CID 118717332) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3cccc(F)c3)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine?
The InChIKey is HUJCQIMWAIILDP-MTFBIFNKSA-N. The full InChI is InChI=1S/C27H34FN/c1-19(2)21-9-11-24-22(16-21)10-12-25-26(3,13-6-14-27(24,25)4)18-29-17-20-7-5-8-23(28)15-20/h5,7-9,11,15-17,19,25H,6,10,12-14,18H2,1-4H3/b29-17+/t25-,26-,27+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine has a molecular weight of 391.57 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine is sourced from PubChem (CID 118717332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).