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

C20H27NO2 — CID 15157279

IUPACN-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylformamide
SMILESC=CC(C)c1cc(C)c2c(c1O)C(N(C)C=O)C1CCCCC21
InChIInChI=1S/C20H27NO2/c1-5-12(2)16-10-13(3)17-14-8-6-7-9-15(14)19(21(4)11-22)18(17)20(16)23/h5,10-12,14-15,19,23H,1,6-9H2,2-4H3
InChIKeyWDBYTGCLFPUFAS-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.41
Rot. Bonds4

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

N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylformamide (PubChem CID 15157279) has the molecular formula C20H27NO2 and a molecular weight of 313.44 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-methylformamide.

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-methylformamide
PubChem CID15157279
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylformamide
SMILESC=CC(C)c1cc(C)c2c(c1O)C(N(C)C=O)C1CCCCC21
InChIInChI=1S/C20H27NO2/c1-5-12(2)16-10-13(3)17-14-8-6-7-9-15(14)19(21(4)11-22)18(17)20(16)23/h5,10-12,14-15,19,23H,1,6-9H2,2-4H3
InChIKeyWDBYTGCLFPUFAS-UHFFFAOYSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-methylformamide?
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-methylformamide (CID 15157279) is N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylformamide.
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-methylformamide?
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-methylformamide is C=CC(C)c1cc(C)c2c(c1O)C(N(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-methylformamide?
The InChIKey is WDBYTGCLFPUFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-12(2)16-10-13(3)17-14-8-6-7-9-15(14)19(21(4)11-22)18(17)20(16)23/h5,10-12,14-15,19,23H,1,6-9H2,2-4H3.
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-methylformamide?
N-(7-but-3-en-2-yl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylformamide has a molecular weight of 313.44 g/mol, XLogP of 4.41, 4 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-methylformamide is sourced from PubChem (CID 15157279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).