(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

C30H30BrClF2N2O4 — CID 129138996

IUPAC(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C30H30BrClF2N2O4/c1-39-27-26-23(15-24(32)35-27)40-30(19-7-9-20(31)10-8-19)25(18-5-3-2-4-6-18)21(17-37)22(29(26,30)38)16-36-13-11-28(33,34)12-14-36/h2-10,15,21-22,25,37-38H,11-14,16-17H2,1H3/t21-,22-,25+,29+,30-/m0/s1
InChIKeyYRHJXBFNJOBBBL-ZDVLGVQQSA-N
MW635.93 g/mol
LogP5.73
Rot. Bonds6

About (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 129138996) has the molecular formula C30H30BrClF2N2O4 and a molecular weight of 635.93 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
PubChem CID129138996
Molecular FormulaC30H30BrClF2N2O4
Molecular Weight635.93 g/mol
Exact Mass634.10
IUPAC Name(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C30H30BrClF2N2O4/c1-39-27-26-23(15-24(32)35-27)40-30(19-7-9-20(31)10-8-19)25(18-5-3-2-4-6-18)21(17-37)22(29(26,30)38)16-36-13-11-28(33,34)12-14-36/h2-10,15,21-22,25,37-38H,11-14,16-17H2,1H3/t21-,22-,25+,29+,30-/m0/s1
InChIKeyYRHJXBFNJOBBBL-ZDVLGVQQSA-N
XLogP5.73
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.93
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 129138996) is (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is COc1nc(Cl)cc2c1[C@]1(O)[C@@H](CN3CCC(F)(F)CC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The InChIKey is YRHJXBFNJOBBBL-ZDVLGVQQSA-N. The full InChI is InChI=1S/C30H30BrClF2N2O4/c1-39-27-26-23(15-24(32)35-27)40-30(19-7-9-20(31)10-8-19)25(18-5-3-2-4-6-18)21(17-37)22(29(26,30)38)16-36-13-11-28(33,34)12-14-36/h2-10,15,21-22,25,37-38H,11-14,16-17H2,1H3/t21-,22-,25+,29+,30-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 635.93 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 129138996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).