(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C26H32FN3O5 — CID 98111047

IUPAC(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C26H32FN3O5/c1-25-12-13-26(35-25)20(19(25)22(31)28-18-10-8-16(27)9-11-18)24(33)30(14-15-34-2)21(26)23(32)29-17-6-4-3-5-7-17/h8-13,17,19-21H,3-7,14-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,20+,21-,25+,26+/m1/s1
InChIKeyJXUALDMYKAGFGU-FGOOLWONSA-N
MW485.56 g/mol
LogP2.40
Rot. Bonds7

About (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98111047) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98111047
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Name(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C26H32FN3O5/c1-25-12-13-26(35-25)20(19(25)22(31)28-18-10-8-16(27)9-11-18)24(33)30(14-15-34-2)21(26)23(32)29-17-6-4-3-5-7-17/h8-13,17,19-21H,3-7,14-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,20+,21-,25+,26+/m1/s1
InChIKeyJXUALDMYKAGFGU-FGOOLWONSA-N
XLogP2.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668485
(1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748106
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98363769
(1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164640569
(1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-(2-methoxyethyl)-7-methyl-6-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766264
(1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100827248
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100634832
3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220101
(1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765612
(1R,2R,5R,6S,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765611
2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220093
(1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110893

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98111047) is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is JXUALDMYKAGFGU-FGOOLWONSA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-25-12-13-26(35-25)20(19(25)22(31)28-18-10-8-16(27)9-11-18)24(33)30(14-15-34-2)21(26)23(32)29-17-6-4-3-5-7-17/h8-13,17,19-21H,3-7,14-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,20+,21-,25+,26+/m1/s1.
What are the key properties of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 485.56 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98111047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).