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

C21H16BrCl2NO4 — CID 41133010

IUPAC(1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)[C@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br
InChIInChI=1S/C21H16BrCl2NO4/c22-18-12-8-13-17(21(27)29-19(13)18)16(12)20(26)25-10-2-4-11(5-3-10)28-15-6-1-9(23)7-14(15)24/h1-7,12-13,16-19H,8H2,(H,25,26)/t12-,13+,16-,17-,18+,19-/m0/s1
InChIKeyPNNNISKKHJTMNW-QYPVHMSXSA-N
MW497.17 g/mol
LogP5.30
Rot. Bonds4

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

(1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 41133010) has the molecular formula C21H16BrCl2NO4 and a molecular weight of 497.17 g/mol. Its IUPAC name is (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID41133010
Molecular FormulaC21H16BrCl2NO4
Molecular Weight497.17 g/mol
Exact Mass494.96
IUPAC Name(1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)[C@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br
InChIInChI=1S/C21H16BrCl2NO4/c22-18-12-8-13-17(21(27)29-19(13)18)16(12)20(26)25-10-2-4-11(5-3-10)28-15-6-1-9(23)7-14(15)24/h1-7,12-13,16-19H,8H2,(H,25,26)/t12-,13+,16-,17-,18+,19-/m0/s1
InChIKeyPNNNISKKHJTMNW-QYPVHMSXSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.17
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,3S,6S,7R,9S)-2-bromo-N-[4-(2-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98337637
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336356
(1S,2R,3S,6S,7R,9S)-2-bromo-N-[4-(4-tert-butylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98338771
(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,6S,7R,9R)-2-bromo-N-(4-bromophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336769
(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
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,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124832705
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124724504
2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 5298469

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 41133010) is (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)[C@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br.
What is the InChIKey of (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is PNNNISKKHJTMNW-QYPVHMSXSA-N. The full InChI is InChI=1S/C21H16BrCl2NO4/c22-18-12-8-13-17(21(27)29-19(13)18)16(12)20(26)25-10-2-4-11(5-3-10)28-15-6-1-9(23)7-14(15)24/h1-7,12-13,16-19H,8H2,(H,25,26)/t12-,13+,16-,17-,18+,19-/m0/s1.
What are the key properties of (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 497.17 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 41133010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).