[(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone

C29H27BrF2N2O5 — CID 129138582

IUPAC[(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C29H27BrF2N2O5/c1-38-20-15-33-16-21-24(20)28(37)25(35)22(26(36)34-13-11-27(31,32)12-14-34)23(17-5-3-2-4-6-17)29(28,39-21)18-7-9-19(30)10-8-18/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3/t22-,23-,25-,28+,29+/m1/s1
InChIKeyHEKAOVIEMRTRSC-VBIJGHLJSA-N
MW601.44 g/mol
LogP4.36
Rot. Bonds4

About [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone

[(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 129138582) has the molecular formula C29H27BrF2N2O5 and a molecular weight of 601.44 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID129138582
Molecular FormulaC29H27BrF2N2O5
Molecular Weight601.44 g/mol
Exact Mass600.11
IUPAC Name[(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C29H27BrF2N2O5/c1-38-20-15-33-16-21-24(20)28(37)25(35)22(26(36)34-13-11-27(31,32)12-14-34)23(17-5-3-2-4-6-17)29(28,39-21)18-7-9-19(30)10-8-18/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3/t22-,23-,25-,28+,29+/m1/s1
InChIKeyHEKAOVIEMRTRSC-VBIJGHLJSA-N
XLogP4.36
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone (CID 129138582) is [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is HEKAOVIEMRTRSC-VBIJGHLJSA-N. The full InChI is InChI=1S/C29H27BrF2N2O5/c1-38-20-15-33-16-21-24(20)28(37)25(35)22(26(36)34-13-11-27(31,32)12-14-34)23(17-5-3-2-4-6-17)29(28,39-21)18-7-9-19(30)10-8-18/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3/t22-,23-,25-,28+,29+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone?
[(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 601.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-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]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 129138582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).