N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide

C20H26FNO2 — CID 15157358

IUPACN-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
SMILESC=CC(C)c1cc(F)c2c(c1O)C(N(C)C(C)=O)C1CCCCC21
InChIInChI=1S/C20H26FNO2/c1-5-11(2)15-10-16(21)17-13-8-6-7-9-14(13)19(18(17)20(15)24)22(4)12(3)23/h5,10-11,13-14,19,24H,1,6-9H2,2-4H3
InChIKeySIQBMCYUPYIIRX-UHFFFAOYSA-N
MW331.43 g/mol
LogP4.63
Rot. Bonds3

About N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide

N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide (PubChem CID 15157358) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
PubChem CID15157358
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC NameN-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
SMILESC=CC(C)c1cc(F)c2c(c1O)C(N(C)C(C)=O)C1CCCCC21
InChIInChI=1S/C20H26FNO2/c1-5-11(2)15-10-16(21)17-13-8-6-7-9-14(13)19(18(17)20(15)24)22(4)12(3)23/h5,10-11,13-14,19,24H,1,6-9H2,2-4H3
InChIKeySIQBMCYUPYIIRX-UHFFFAOYSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The IUPAC name of N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide (CID 15157358) is N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide.
What is the SMILES notation for N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The canonical SMILES for N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide is C=CC(C)c1cc(F)c2c(c1O)C(N(C)C(C)=O)C1CCCCC21.
What is the InChIKey of N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The InChIKey is SIQBMCYUPYIIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO2/c1-5-11(2)15-10-16(21)17-13-8-6-7-9-14(13)19(18(17)20(15)24)22(4)12(3)23/h5,10-11,13-14,19,24H,1,6-9H2,2-4H3.
What are the key properties of N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide has a molecular weight of 331.43 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-but-3-en-2-yl-5-fluoro-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide is sourced from PubChem (CID 15157358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).