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

C28H34BrN3O4 — CID 98180934

IUPAC(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-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]1C(=O)N(C1CCCCC1)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C28H34BrN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23-,24-,28-/m1/s1
InChIKeyOZQNDIWQVYXRCQ-STSWTCBMSA-N
MW556.50 g/mol
LogP4.32
Rot. Bonds5

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

(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180934) has the molecular formula C28H34BrN3O4 and a molecular weight of 556.50 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98180934
Molecular FormulaC28H34BrN3O4
Molecular Weight556.50 g/mol
Exact Mass555.17
IUPAC Name(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-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]1C(=O)N(C1CCCCC1)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C28H34BrN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23-,24-,28-/m1/s1
InChIKeyOZQNDIWQVYXRCQ-STSWTCBMSA-N
XLogP4.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-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,6R,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469880
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828811
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(1S,2S,5R,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686796
(1R,2R,5R,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765238
(1R,2R,5S,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765236
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180635
(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753198
(1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748420
(1S,2S,5R,6S,7S)-2-N,3-dicyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180702
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180634
(1S,2S,5R,6S,7S)-3-cycloheptyl-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 98180630

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180934) is (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-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]1C(=O)N(C1CCCCC1)[C@@H]3C(=O)NC1CCCCC1.
What is the InChIKey of (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is OZQNDIWQVYXRCQ-STSWTCBMSA-N. The full InChI is InChI=1S/C28H34BrN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23-,24-,28-/m1/s1.
What are the key properties of (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 556.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).