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

C21H29NO2 — CID 15157280

IUPACN-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
SMILESC=CC(C)c1cc(C)c2c(c1O)C(N(C)C(C)=O)C1CCCCC21
InChIInChI=1S/C21H29NO2/c1-6-12(2)17-11-13(3)18-15-9-7-8-10-16(15)20(19(18)21(17)24)22(5)14(4)23/h6,11-12,15-16,20,24H,1,7-10H2,2-5H3
InChIKeyHLPJUKZNDWRLOM-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.80
Rot. Bonds3

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

N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide (PubChem CID 15157280) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
PubChem CID15157280
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
SMILESC=CC(C)c1cc(C)c2c(c1O)C(N(C)C(C)=O)C1CCCCC21
InChIInChI=1S/C21H29NO2/c1-6-12(2)17-11-13(3)18-15-9-7-8-10-16(15)20(19(18)21(17)24)22(5)14(4)23/h6,11-12,15-16,20,24H,1,7-10H2,2-5H3
InChIKeyHLPJUKZNDWRLOM-UHFFFAOYSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.80
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-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The IUPAC name of N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide (CID 15157280) is N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-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-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The canonical SMILES for N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide is C=CC(C)c1cc(C)c2c(c1O)C(N(C)C(C)=O)C1CCCCC21.
What is the InChIKey of N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The InChIKey is HLPJUKZNDWRLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-6-12(2)17-11-13(3)18-15-9-7-8-10-16(15)20(19(18)21(17)24)22(5)14(4)23/h6,11-12,15-16,20,24H,1,7-10H2,2-5H3.
What are the key properties of N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide has a molecular weight of 327.47 g/mol, XLogP of 4.80, 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-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide is sourced from PubChem (CID 15157280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).