(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

C29H29BrFN3O4 — CID 99748357

IUPAC(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
SMILESO=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)[C@@H]13
InChIInChI=1S/C29H29BrFN3O4/c30-18-8-12-21(13-9-18)32-26(35)23-22-14-15-29(38-22)24(23)28(37)34(16-17-6-10-19(31)11-7-17)25(29)27(36)33-20-4-2-1-3-5-20/h6-15,20,22-25H,1-5,16H2,(H,32,35)(H,33,36)/t22-,23-,24-,25+,29-/m1/s1
InChIKeyAMBKXPQHJXTULR-VYTDYDGLSA-N
MW582.47 g/mol
LogP4.33
Rot. Bonds6

About (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

(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 (PubChem CID 99748357) has the molecular formula C29H29BrFN3O4 and a molecular weight of 582.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99748357
Molecular FormulaC29H29BrFN3O4
Molecular Weight582.47 g/mol
Exact Mass581.13
IUPAC Name(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
SMILESO=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)[C@@H]13
InChIInChI=1S/C29H29BrFN3O4/c30-18-8-12-21(13-9-18)32-26(35)23-22-14-15-29(38-22)24(23)28(37)34(16-17-6-10-19(31)11-7-17)25(29)27(36)33-20-4-2-1-3-5-20/h6-15,20,22-25H,1-5,16H2,(H,32,35)(H,33,36)/t22-,23-,24-,25+,29-/m1/s1
InChIKeyAMBKXPQHJXTULR-VYTDYDGLSA-N
XLogP4.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049422
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)-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
(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
(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
(1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-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 99748353
(1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100617591
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181240
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)[C@@H]13.
What is the InChIKey of (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?
The InChIKey is AMBKXPQHJXTULR-VYTDYDGLSA-N. The full InChI is InChI=1S/C29H29BrFN3O4/c30-18-8-12-21(13-9-18)32-26(35)23-22-14-15-29(38-22)24(23)28(37)34(16-17-6-10-19(31)11-7-17)25(29)27(36)33-20-4-2-1-3-5-20/h6-15,20,22-25H,1-5,16H2,(H,32,35)(H,33,36)/t22-,23-,24-,25+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99748357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).