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

C31H34FN3O5 — CID 98180675

IUPAC(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H34FN3O5/c1-2-39-23-14-12-22(13-15-23)33-28(36)25-24-16-17-31(40-24)26(25)30(38)35(18-19-8-10-20(32)11-9-19)27(31)29(37)34-21-6-4-3-5-7-21/h8-17,21,24-27H,2-7,18H2,1H3,(H,33,36)(H,34,37)/t24-,25-,26-,27+,31-/m0/s1
InChIKeyJDWLJWSFCDNCGW-LUOFYKQISA-N
MW547.63 g/mol
LogP3.96
Rot. Bonds8

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

(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180675) has the molecular formula C31H34FN3O5 and a molecular weight of 547.63 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)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,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98180675
Molecular FormulaC31H34FN3O5
Molecular Weight547.63 g/mol
Exact Mass547.25
IUPAC Name(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H34FN3O5/c1-2-39-23-14-12-22(13-15-23)33-28(36)25-24-16-17-31(40-24)26(25)30(38)35(18-19-8-10-20(32)11-9-19)27(31)29(37)34-21-6-4-3-5-7-21/h8-17,21,24-27H,2-7,18H2,1H3,(H,33,36)(H,34,37)/t24-,25-,26-,27+,31-/m0/s1
InChIKeyJDWLJWSFCDNCGW-LUOFYKQISA-N
XLogP3.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-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

(1S,2R,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748412
(1S,2R,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748480
(5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049746
(5S,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049396
(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753172
(1R,2R,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748357
(5R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049352
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180606
(1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753012
2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4197297
(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180207
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181256

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)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,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180675) is (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-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,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)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,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]4C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is JDWLJWSFCDNCGW-LUOFYKQISA-N. The full InChI is InChI=1S/C31H34FN3O5/c1-2-39-23-14-12-22(13-15-23)33-28(36)25-24-16-17-31(40-24)26(25)30(38)35(18-19-8-10-20(32)11-9-19)27(31)29(37)34-21-6-4-3-5-7-21/h8-17,21,24-27H,2-7,18H2,1H3,(H,33,36)(H,34,37)/t24-,25-,26-,27+,31-/m0/s1.
What are the key properties of (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 547.63 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).