(2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide

C27H29BrN2O5 — CID 145318839

IUPAC(2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide
SMILESCN(C=O)CCO.COc1cncc2c1[C@]1(O)CC[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C23H20BrNO3.C4H9NO2/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16;1-5(4-7)2-3-6/h2-10,13-14,18,26H,11-12H2,1H3;4,6H,2-3H2,1H3/t18-,22+,23-;/m0./s1
InChIKeyMSBJDOUQNKMMLB-VZQAYXSHSA-N
MW541.44 g/mol
LogP3.97
Rot. Bonds6

About (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide

(2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide (PubChem CID 145318839) has the molecular formula C27H29BrN2O5 and a molecular weight of 541.44 g/mol. Its IUPAC name is (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide.

Molecular Properties

Compound Name(2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide
PubChem CID145318839
Molecular FormulaC27H29BrN2O5
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC Name(2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide
SMILESCN(C=O)CCO.COc1cncc2c1[C@]1(O)CC[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C23H20BrNO3.C4H9NO2/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16;1-5(4-7)2-3-6/h2-10,13-14,18,26H,11-12H2,1H3;4,6H,2-3H2,1H3/t18-,22+,23-;/m0./s1
InChIKeyMSBJDOUQNKMMLB-VZQAYXSHSA-N
XLogP3.97
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 145318655
6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine
CID 145319013
N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 145318792
4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine
CID 145318802
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
CID 170732891
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
CID 170732881
6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 129138439
6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol
CID 145318857
6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 129138989
6-(4-bromophenyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 129180126
methyl (2S,3S,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-triene-4-carboxylate
CID 155631821
N,N-dimethylformamide;10-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol
CID 145319168

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide?
The IUPAC name of (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide (CID 145318839) is (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide.
What is the SMILES notation for (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide?
The canonical SMILES for (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide is CN(C=O)CCO.COc1cncc2c1[C@]1(O)CC[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide?
The InChIKey is MSBJDOUQNKMMLB-VZQAYXSHSA-N. The full InChI is InChI=1S/C23H20BrNO3.C4H9NO2/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16;1-5(4-7)2-3-6/h2-10,13-14,18,26H,11-12H2,1H3;4,6H,2-3H2,1H3/t18-,22+,23-;/m0./s1.
What are the key properties of (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide?
(2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide has a molecular weight of 541.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide is sourced from PubChem (CID 145318839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).