1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one

C23H36FNO2 — CID 90969654

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one
SMILESC=CC1(F)CCC(C(=O)CNCCC(=O)C2CCCC3CCCCC32)CC1
InChIInChI=1S/C23H36FNO2/c1-2-23(24)13-10-18(11-14-23)22(27)16-25-15-12-21(26)20-9-5-7-17-6-3-4-8-19(17)20/h2,17-20,25H,1,3-16H2
InChIKeyMHFNKIXISBGHCH-UHFFFAOYSA-N
MW377.54 g/mol
LogP4.80
Rot. Bonds8

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one (PubChem CID 90969654) has the molecular formula C23H36FNO2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one
PubChem CID90969654
Molecular FormulaC23H36FNO2
Molecular Weight377.54 g/mol
Exact Mass377.27
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one
SMILESC=CC1(F)CCC(C(=O)CNCCC(=O)C2CCCC3CCCCC32)CC1
InChIInChI=1S/C23H36FNO2/c1-2-23(24)13-10-18(11-14-23)22(27)16-25-15-12-21(26)20-9-5-7-17-6-3-4-8-19(17)20/h2,17-20,25H,1,3-16H2
InChIKeyMHFNKIXISBGHCH-UHFFFAOYSA-N
XLogP4.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one (CID 90969654) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one is C=CC1(F)CCC(C(=O)CNCCC(=O)C2CCCC3CCCCC32)CC1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one?
The InChIKey is MHFNKIXISBGHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO2/c1-2-23(24)13-10-18(11-14-23)22(27)16-25-15-12-21(26)20-9-5-7-17-6-3-4-8-19(17)20/h2,17-20,25H,1,3-16H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one has a molecular weight of 377.54 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-[[2-(4-ethenyl-4-fluorocyclohexyl)-2-oxoethyl]amino]propan-1-one is sourced from PubChem (CID 90969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).