ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H32BrClN2O6 — CID 23810003

IUPACethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)Nc3c(C)cccc3Cl)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C25H32BrClN2O6/c1-5-12(3)16(11-30)29-21(22(31)28-19-13(4)8-7-9-15(19)27)25-10-14(26)20(35-25)17(18(25)23(29)32)24(33)34-6-2/h7-9,12,14,16-18,20-21,30H,5-6,10-11H2,1-4H3,(H,28,31)/t12-,14?,16-,17-,18-,20-,21?,25?/m0/s1
InChIKeyDOZVSUWMPNOMOS-JAVIFJJCSA-N
MW571.90 g/mol
LogP3.31
Rot. Bonds8

About ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810003) has the molecular formula C25H32BrClN2O6 and a molecular weight of 571.90 g/mol. Its IUPAC name is ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23810003
Molecular FormulaC25H32BrClN2O6
Molecular Weight571.90 g/mol
Exact Mass570.11
IUPAC Nameethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)Nc3c(C)cccc3Cl)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C25H32BrClN2O6/c1-5-12(3)16(11-30)29-21(22(31)28-19-13(4)8-7-9-15(19)27)25-10-14(26)20(35-25)17(18(25)23(29)32)24(33)34-6-2/h7-9,12,14,16-18,20-21,30H,5-6,10-11H2,1-4H3,(H,28,31)/t12-,14?,16-,17-,18-,20-,21?,25?/m0/s1
InChIKeyDOZVSUWMPNOMOS-JAVIFJJCSA-N
XLogP3.31
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.90
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780915
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23785443
ethyl (5R,6S,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922855
ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23927287
(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953948
ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751868
(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754960
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843138
pent-4-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839852
(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869860
ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838581
(5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981837

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810003) is ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)Nc3c(C)cccc3Cl)C23CC(Br)[C@@H]1O3.
What is the InChIKey of ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is DOZVSUWMPNOMOS-JAVIFJJCSA-N. The full InChI is InChI=1S/C25H32BrClN2O6/c1-5-12(3)16(11-30)29-21(22(31)28-19-13(4)8-7-9-15(19)27)25-10-14(26)20(35-25)17(18(25)23(29)32)24(33)34-6-2/h7-9,12,14,16-18,20-21,30H,5-6,10-11H2,1-4H3,(H,28,31)/t12-,14?,16-,17-,18-,20-,21?,25?/m0/s1.
What are the key properties of ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 571.90 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).