azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone

C27H25BrN2O5 — CID 129180045

IUPACazetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
SMILESCOc1cncc2c1C1(O)[C@H](O)C(C(=O)N3CCC3)C(c3ccccc3)[C@@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H25BrN2O5/c1-34-19-14-29-15-20-23(19)26(33)24(31)21(25(32)30-12-5-13-30)22(16-6-3-2-4-7-16)27(26,35-20)17-8-10-18(28)11-9-17/h2-4,6-11,14-15,21-22,24,31,33H,5,12-13H2,1H3/t21?,22?,24-,26?,27-/m1/s1
InChIKeyCFPRDYJUXVQUHV-SCXWMPNDSA-N
MW537.41 g/mol
LogP3.34
Rot. Bonds4

About azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone

azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone (PubChem CID 129180045) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
PubChem CID129180045
Molecular FormulaC27H25BrN2O5
Molecular Weight537.41 g/mol
Exact Mass536.09
IUPAC Nameazetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
SMILESCOc1cncc2c1C1(O)[C@H](O)C(C(=O)N3CCC3)C(c3ccccc3)[C@@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H25BrN2O5/c1-34-19-14-29-15-20-23(19)26(33)24(31)21(25(32)30-12-5-13-30)22(16-6-3-2-4-7-16)27(26,35-20)17-8-10-18(28)11-9-17/h2-4,6-11,14-15,21-22,24,31,33H,5,12-13H2,1H3/t21?,22?,24-,26?,27-/m1/s1
InChIKeyCFPRDYJUXVQUHV-SCXWMPNDSA-N
XLogP3.34
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone?
The IUPAC name of azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone (CID 129180045) is azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone?
The canonical SMILES for azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone is COc1cncc2c1C1(O)[C@H](O)C(C(=O)N3CCC3)C(c3ccccc3)[C@@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone?
The InChIKey is CFPRDYJUXVQUHV-SCXWMPNDSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-34-19-14-29-15-20-23(19)26(33)24(31)21(25(32)30-12-5-13-30)22(16-6-3-2-4-7-16)27(26,35-20)17-8-10-18(28)11-9-17/h2-4,6-11,14-15,21-22,24,31,33H,5,12-13H2,1H3/t21?,22?,24-,26?,27-/m1/s1.
What are the key properties of azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone?
azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone has a molecular weight of 537.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(3R,6S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone is sourced from PubChem (CID 129180045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).