(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one

C26H32F2N2O3 — CID 171700681

IUPAC(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1c(F)cccc1F)CCOc1cccc(c1)C2=O
InChIInChI=1S/C26H32F2N2O3/c1-32-25-11-13-30-17-20(25)6-2-3-12-29(18-22-23(27)9-5-10-24(22)28)14-15-33-21-8-4-7-19(16-21)26(30)31/h4-5,7-10,16,20,25H,2-3,6,11-15,17-18H2,1H3/t20-,25+/m1/s1
InChIKeySMGICFJHCWLCDF-NLFFAJNJSA-N
MW458.55 g/mol
LogP4.51
Rot. Bonds3

About (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one

(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one (PubChem CID 171700681) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one.

Molecular Properties

Compound Name(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
PubChem CID171700681
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Name(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1c(F)cccc1F)CCOc1cccc(c1)C2=O
InChIInChI=1S/C26H32F2N2O3/c1-32-25-11-13-30-17-20(25)6-2-3-12-29(18-22-23(27)9-5-10-24(22)28)14-15-33-21-8-4-7-19(16-21)26(30)31/h4-5,7-10,16,20,25H,2-3,6,11-15,17-18H2,1H3/t20-,25+/m1/s1
InChIKeySMGICFJHCWLCDF-NLFFAJNJSA-N
XLogP4.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one 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

(16R,17S)-11-[(2,4-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700692
(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700694
(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689160
(16R,17S)-17-methoxy-11-[(2-propan-2-ylpyrazol-3-yl)methyl]-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689211
(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one
CID 171689167
(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
CID 171689151
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 129380640
1-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperidine
CID 139472444
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidine
CID 139472470
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967

Frequently Asked Questions

What is the IUPAC name of (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The IUPAC name of (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one (CID 171700681) is (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one.
What is the SMILES notation for (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The canonical SMILES for (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one is CO[C@H]1CCN2C[C@H]1CCCCN(Cc1c(F)cccc1F)CCOc1cccc(c1)C2=O.
What is the InChIKey of (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The InChIKey is SMGICFJHCWLCDF-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-32-25-11-13-30-17-20(25)6-2-3-12-29(18-22-23(27)9-5-10-24(22)28)14-15-33-21-8-4-7-19(16-21)26(30)31/h4-5,7-10,16,20,25H,2-3,6,11-15,17-18H2,1H3/t20-,25+/m1/s1.
What are the key properties of (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one has a molecular weight of 458.55 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one is sourced from PubChem (CID 171700681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).