(1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C21H23BrN2O4 — CID 124580201

IUPAC(1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCCC2)c1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br
InChIInChI=1S/C21H23BrN2O4/c22-17-13-10-14-16(21(27)28-18(14)17)15(13)19(25)23-12-6-4-5-11(9-12)20(26)24-7-2-1-3-8-24/h4-6,9,13-18H,1-3,7-8,10H2,(H,23,25)/t13-,14-,15-,16+,17-,18+/m1/s1
InChIKeyODSFTYWODOKHGI-OBRKIGFESA-N
MW447.33 g/mol
LogP2.82
Rot. Bonds3

About (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124580201) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124580201
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name(1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCCC2)c1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br
InChIInChI=1S/C21H23BrN2O4/c22-17-13-10-14-16(21(27)28-18(14)17)15(13)19(25)23-12-6-4-5-11(9-12)20(26)24-7-2-1-3-8-24/h4-6,9,13-18H,1-3,7-8,10H2,(H,23,25)/t13-,14-,15-,16+,17-,18+/m1/s1
InChIKeyODSFTYWODOKHGI-OBRKIGFESA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide with MolForge

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Related Compounds

(1R,2R,3S,6S,7R,9S)-2-bromo-N-(3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98332890
4-[[(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoic acid
CID 124719203
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124717650
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715162
(1S,2R,3S,6S,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98178188
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719131
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-bromo-3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715680
(1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 94065357
2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 5298469
(1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 23181328
(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080168
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31611202

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 124580201) is (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1cccc(C(=O)N2CCCCC2)c1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br.
What is the InChIKey of (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is ODSFTYWODOKHGI-OBRKIGFESA-N. The full InChI is InChI=1S/C21H23BrN2O4/c22-17-13-10-14-16(21(27)28-18(14)17)15(13)19(25)23-12-6-4-5-11(9-12)20(26)24-7-2-1-3-8-24/h4-6,9,13-18H,1-3,7-8,10H2,(H,23,25)/t13-,14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-N-[3-(piperidine-1-carbonyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124580201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).