cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one

C28H40FNO2 — CID 144706275

IUPACcis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one
SMILESC=C1CC[C@H]2[C@H](CNCc3ccc(F)cc3C)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H40FNO2/c1-18-13-22(29)7-6-20(18)15-30-16-24-25-8-5-19(2)27(25,3)12-10-26(24)28(4)11-9-23(32)14-21(28)17-31/h6-7,13,21,24-26,30-31H,2,5,8-12,14-17H2,1,3-4H3/t21-,24+,25+,26+,27-,28+/m1/s1
InChIKeyNJBJTESLSGNNFC-ZSBGROHTSA-N
MW441.63 g/mol
LogP5.59
Rot. Bonds6

About cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one

cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one (PubChem CID 144706275) has the molecular formula C28H40FNO2 and a molecular weight of 441.63 g/mol. Its IUPAC name is cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one
PubChem CID144706275
Molecular FormulaC28H40FNO2
Molecular Weight441.63 g/mol
Exact Mass441.30
IUPAC Namecis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one
SMILESC=C1CC[C@H]2[C@H](CNCc3ccc(F)cc3C)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H40FNO2/c1-18-13-22(29)7-6-20(18)15-30-16-24-25-8-5-19(2)27(25,3)12-10-26(24)28(4)11-9-23(32)14-21(28)17-31/h6-7,13,21,24-26,30-31H,2,5,8-12,14-17H2,1,3-4H3/t21-,24+,25+,26+,27-,28+/m1/s1
InChIKeyNJBJTESLSGNNFC-ZSBGROHTSA-N
XLogP5.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one (CID 144706275) is cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one is C=C1CC[C@H]2[C@H](CNCc3ccc(F)cc3C)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one?
The InChIKey is NJBJTESLSGNNFC-ZSBGROHTSA-N. The full InChI is InChI=1S/C28H40FNO2/c1-18-13-22(29)7-6-20(18)15-30-16-24-25-8-5-19(2)27(25,3)12-10-26(24)28(4)11-9-23(32)14-21(28)17-31/h6-7,13,21,24-26,30-31H,2,5,8-12,14-17H2,1,3-4H3/t21-,24+,25+,26+,27-,28+/m1/s1.
What are the key properties of cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one?
cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one has a molecular weight of 441.63 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-one is sourced from PubChem (CID 144706275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).