methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate

C32H31BrN2O6 — CID 135023363

IUPACmethyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate
SMILESCOC(=O)[C@@]12COc3ccc(Br)cc3[C@@H]1N1CCCC1[C@H]2[C@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C32H31BrN2O6/c1-38-21-13-11-20(12-14-21)35-27(28(30(35)36)41-22-7-4-3-5-8-22)26-24-9-6-16-34(24)29-23-17-19(33)10-15-25(23)40-18-32(26,29)31(37)39-2/h3-5,7-8,10-15,17,24,26-29H,6,9,16,18H2,1-2H3/t24?,26-,27-,28-,29-,32+/m0/s1
InChIKeyAVIHVUQXWQVKLZ-DNVDEBNTSA-N
MW619.51 g/mol
LogP5.01
Rot. Bonds6

About methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate

methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate (PubChem CID 135023363) has the molecular formula C32H31BrN2O6 and a molecular weight of 619.51 g/mol. Its IUPAC name is methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate
PubChem CID135023363
Molecular FormulaC32H31BrN2O6
Molecular Weight619.51 g/mol
Exact Mass618.14
IUPAC Namemethyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate
SMILESCOC(=O)[C@@]12COc3ccc(Br)cc3[C@@H]1N1CCCC1[C@H]2[C@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C32H31BrN2O6/c1-38-21-13-11-20(12-14-21)35-27(28(30(35)36)41-22-7-4-3-5-8-22)26-24-9-6-16-34(24)29-23-17-19(33)10-15-25(23)40-18-32(26,29)31(37)39-2/h3-5,7-8,10-15,17,24,26-29H,6,9,16,18H2,1-2H3/t24?,26-,27-,28-,29-,32+/m0/s1
InChIKeyAVIHVUQXWQVKLZ-DNVDEBNTSA-N
XLogP5.01
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate with MolForge

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Related Compounds

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CID 135023359
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
CID 10389432
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CID 71661683
1-[(2R,3S)-1-(4-methoxyphenyl)-2-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-4-oxoazetidin-3-yl]pyrrole-2,5-dione
CID 10347209
(3R,4R)-6-bromo-3-methyl-3-piperidin-1-yl-2,4-dihydrochromen-4-ol
CID 40544126
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CID 139089949
N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
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3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
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CID 3778398
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate?
The IUPAC name of methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate (CID 135023363) is methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate.
What is the SMILES notation for methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate?
The canonical SMILES for methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate is COC(=O)[C@@]12COc3ccc(Br)cc3[C@@H]1N1CCCC1[C@H]2[C@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate?
The InChIKey is AVIHVUQXWQVKLZ-DNVDEBNTSA-N. The full InChI is InChI=1S/C32H31BrN2O6/c1-38-21-13-11-20(12-14-21)35-27(28(30(35)36)41-22-7-4-3-5-8-22)26-24-9-6-16-34(24)29-23-17-19(33)10-15-25(23)40-18-32(26,29)31(37)39-2/h3-5,7-8,10-15,17,24,26-29H,6,9,16,18H2,1-2H3/t24?,26-,27-,28-,29-,32+/m0/s1.
What are the key properties of methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate?
methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate has a molecular weight of 619.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate is sourced from PubChem (CID 135023363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).