(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

C26H32F2N2O3 — CID 171700692

IUPAC(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
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccc(F)cc1F)CCOc1cccc(c1)C2=O
InChIInChI=1S/C26H32F2N2O3/c1-32-25-10-12-30-18-21(25)5-2-3-11-29(17-20-8-9-22(27)16-24(20)28)13-14-33-23-7-4-6-19(15-23)26(30)31/h4,6-9,15-16,21,25H,2-3,5,10-14,17-18H2,1H3/t21-,25+/m1/s1
InChIKeyOIBCNMUWDLFODW-BWKNWUBXSA-N
MW458.55 g/mol
LogP4.51
Rot. Bonds3

About (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

(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 (PubChem CID 171700692) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171700692
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Name(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
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccc(F)cc1F)CCOc1cccc(c1)C2=O
InChIInChI=1S/C26H32F2N2O3/c1-32-25-10-12-30-18-21(25)5-2-3-11-29(17-20-8-9-22(27)16-24(20)28)13-14-33-23-7-4-6-19(15-23)26(30)31/h4,6-9,15-16,21,25H,2-3,5,10-14,17-18H2,1H3/t21-,25+/m1/s1
InChIKeyOIBCNMUWDLFODW-BWKNWUBXSA-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-[(2,4-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one with MolForge

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Related Compounds

(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
(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)-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
(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
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-2-one
CID 74241962
4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one
CID 175657973

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccc(F)cc1F)CCOc1cccc(c1)C2=O.
What is the InChIKey of (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?
The InChIKey is OIBCNMUWDLFODW-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-32-25-10-12-30-18-21(25)5-2-3-11-29(17-20-8-9-22(27)16-24(20)28)13-14-33-23-7-4-6-19(15-23)26(30)31/h4,6-9,15-16,21,25H,2-3,5,10-14,17-18H2,1H3/t21-,25+/m1/s1.
What are the key properties of (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?
(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 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-[(2,4-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 171700692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).