(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione

C25H26FN3O4 — CID 130206715

IUPAC(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
SMILESCOc1ncccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@]34CC(=O)NC(F)(C4)[C@H]2C)nc1
InChIInChI=1S/C25H26FN3O4/c1-14-18(21-15(2)33-23(31)24(21)11-20(30)29-25(14,26)13-24)9-8-17-7-6-16(12-28-17)19-5-4-10-27-22(19)32-3/h4-10,12,14-15,18,21H,11,13H2,1-3H3,(H,29,30)/b9-8+/t14-,15+,18-,21-,24+,25?/m0/s1
InChIKeyZYQKUIUZPCTLPY-YICGHBRWSA-N
MW451.50 g/mol
LogP3.56
Rot. Bonds4

About (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione

(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione (PubChem CID 130206715) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione.

Molecular Properties

Compound Name(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
PubChem CID130206715
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
SMILESCOc1ncccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@]34CC(=O)NC(F)(C4)[C@H]2C)nc1
InChIInChI=1S/C25H26FN3O4/c1-14-18(21-15(2)33-23(31)24(21)11-20(30)29-25(14,26)13-24)9-8-17-7-6-16(12-28-17)19-5-4-10-27-22(19)32-3/h4-10,12,14-15,18,21H,11,13H2,1-3H3,(H,29,30)/b9-8+/t14-,15+,18-,21-,24+,25?/m0/s1
InChIKeyZYQKUIUZPCTLPY-YICGHBRWSA-N
XLogP3.56
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione with MolForge

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Launch Full Analysis

Related Compounds

(3R,3aR,4S,5S,7aR)-3-tert-butyl-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-4,5,7,7a-tetrahydro-3aH-1,2-benzothiazole-2-carboxylic acid
CID 121284278
tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
CID 121284268
(1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol
CID 121290937
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,3-dihydrotetrazol-1-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130351697
tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
CID 145063198
N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-4-fluorobenzamide
CID 121335759
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 121335746
1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
CID 121335529
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
(1R,3aR,6S,7R,7aS)-N'-acetyl-7-[2-[5-(2-cyano-3-methylphenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbohydrazide
CID 154056566
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 70687427
(3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 10161812

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione?
The IUPAC name of (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione (CID 130206715) is (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione.
What is the SMILES notation for (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione?
The canonical SMILES for (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione is COc1ncccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@]34CC(=O)NC(F)(C4)[C@H]2C)nc1.
What is the InChIKey of (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione?
The InChIKey is ZYQKUIUZPCTLPY-YICGHBRWSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-14-18(21-15(2)33-23(31)24(21)11-20(30)29-25(14,26)13-24)9-8-17-7-6-16(12-28-17)19-5-4-10-27-22(19)32-3/h4-10,12,14-15,18,21H,11,13H2,1-3H3,(H,29,30)/b9-8+/t14-,15+,18-,21-,24+,25?/m0/s1.
What are the key properties of (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione?
(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione has a molecular weight of 451.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione is sourced from PubChem (CID 130206715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).