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

C29H28Cl2FN3O4 — CID 98179940

IUPAC(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(Cc1ccccc1F)[C@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C29H28Cl2FN3O4/c30-17-12-18(31)14-20(13-17)34-26(36)23-22-10-11-29(39-22)24(23)28(38)35(15-16-6-4-5-9-21(16)32)25(29)27(37)33-19-7-2-1-3-8-19/h4-6,9-14,19,22-25H,1-3,7-8,15H2,(H,33,37)(H,34,36)/t22-,23-,24-,25-,29-/m0/s1
InChIKeyIQWDWXJLXZNNEN-GLXJOHRYSA-N
MW572.46 g/mol
LogP4.87
Rot. Bonds6

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

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98179940) has the molecular formula C29H28Cl2FN3O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98179940
Molecular FormulaC29H28Cl2FN3O4
Molecular Weight572.46 g/mol
Exact Mass571.14
IUPAC Name(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(Cc1ccccc1F)[C@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C29H28Cl2FN3O4/c30-17-12-18(31)14-20(13-17)34-26(36)23-22-10-11-29(39-22)24(23)28(38)35(15-16-6-4-5-9-21(16)32)25(29)27(37)33-19-7-2-1-3-8-19/h4-6,9-14,19,22-25H,1-3,7-8,15H2,(H,33,37)(H,34,36)/t22-,23-,24-,25-,29-/m0/s1
InChIKeyIQWDWXJLXZNNEN-GLXJOHRYSA-N
XLogP4.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)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

(1R,2S,5S,6R,7R)-2-N-cyclohexyl-3-[(2-fluorophenyl)methyl]-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181679
(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049134
(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756409
(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181232
(1R,2R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753343
(1R,2S,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181585
(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049130
(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748259
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751359
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437439
(5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049151
(1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 171713694

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98179940) is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)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,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(Cc1ccccc1F)[C@H]3C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is IQWDWXJLXZNNEN-GLXJOHRYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O4/c30-17-12-18(31)14-20(13-17)34-26(36)23-22-10-11-29(39-22)24(23)28(38)35(15-16-6-4-5-9-21(16)32)25(29)27(37)33-19-7-2-1-3-8-19/h4-6,9-14,19,22-25H,1-3,7-8,15H2,(H,33,37)(H,34,36)/t22-,23-,24-,25-,29-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 572.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98179940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).