(1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C23H30FNO3 — CID 11876813

IUPAC(1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(F)cc4)[C@H]3[C@H]3O[C@@]312
InChIInChI=1S/C23H30FNO3/c1-14-4-3-10-22(2)12-18-19(20-23(14,22)28-20)17(21(26)27-18)13-25-11-9-15-5-7-16(24)8-6-15/h5-8,14,17-20,25H,3-4,9-13H2,1-2H3/t14-,17+,18+,19+,20+,22+,23+/m0/s1
InChIKeyDPJQDKPYAYDAMH-SKBCMGGYSA-N
MW387.50 g/mol
LogP3.48
Rot. Bonds5

About (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 11876813) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID11876813
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Name(1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(F)cc4)[C@H]3[C@H]3O[C@@]312
InChIInChI=1S/C23H30FNO3/c1-14-4-3-10-22(2)12-18-19(20-23(14,22)28-20)17(21(26)27-18)13-25-11-9-15-5-7-16(24)8-6-15/h5-8,14,17-20,25H,3-4,9-13H2,1-2H3/t14-,17+,18+,19+,20+,22+,23+/m0/s1
InChIKeyDPJQDKPYAYDAMH-SKBCMGGYSA-N
XLogP3.48
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 11876813) is (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(F)cc4)[C@H]3[C@H]3O[C@@]312.
What is the InChIKey of (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is DPJQDKPYAYDAMH-SKBCMGGYSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-14-4-3-10-22(2)12-18-19(20-23(14,22)28-20)17(21(26)27-18)13-25-11-9-15-5-7-16(24)8-6-15/h5-8,14,17-20,25H,3-4,9-13H2,1-2H3/t14-,17+,18+,19+,20+,22+,23+/m0/s1.
What are the key properties of (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 387.50 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 11876813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).