(2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

C26H27FN4O4 — CID 163280230

IUPAC(2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2OCC2(C)C)[nH]c2c1C(=O)N[C@H]1C[C@@H]21
InChIInChI=1S/C26H27FN4O4/c1-26(2)12-35-19(26)11-34-18-10-28-8-7-13(18)22-23(29-16-6-4-5-15(27)24(16)33-3)20-21(31-22)14-9-17(14)30-25(20)32/h4-8,10,14,17,19,29,31H,9,11-12H2,1-3H3,(H,30,32)/t14-,17+,19+/m1/s1
InChIKeyZQPVDCTWHSCNKX-LJHODMEESA-N
MW478.52 g/mol
LogP4.37
Rot. Bonds7

About (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

(2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (PubChem CID 163280230) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.

Molecular Properties

Compound Name(2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
PubChem CID163280230
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name(2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2OCC2(C)C)[nH]c2c1C(=O)N[C@H]1C[C@@H]21
InChIInChI=1S/C26H27FN4O4/c1-26(2)12-35-19(26)11-34-18-10-28-8-7-13(18)22-23(29-16-6-4-5-15(27)24(16)33-3)20-21(31-22)14-9-17(14)30-25(20)32/h4-8,10,14,17,19,29,31H,9,11-12H2,1-3H3,(H,30,32)/t14-,17+,19+/m1/s1
InChIKeyZQPVDCTWHSCNKX-LJHODMEESA-N
XLogP4.37
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-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

(2R,5S)-10-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-9-(3-fluoro-2-methoxyanilino)-6,11-diazatricyclo[6.3.0.02,5]undeca-1(8),9-dien-7-one
CID 167052462
9-[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 163280120
2-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 163279926
(7R)-7-(2-fluoroethyl)-3-(3-fluoro-2-methoxyanilino)-2-[3-[[(2R)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163280113
8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 167052451
(6R)-3-(3-fluoro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
CID 163235653
3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 163280079
(7R)-7-(difluoromethyl)-2-[3-[[(2R)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163279869
2-[3-[[(2R)-azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155241029
(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398606
3-[3-(3-fluoro-2-methoxyanilino)-4-oxo-2-[3-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-7-yl]propanal
CID 170306775
3-(3-fluoro-2-methoxyanilino)-2-[3-[[(2S)-2-methyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163279853

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The IUPAC name of (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (CID 163280230) is (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.
What is the SMILES notation for (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The canonical SMILES for (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is COc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2OCC2(C)C)[nH]c2c1C(=O)N[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The InChIKey is ZQPVDCTWHSCNKX-LJHODMEESA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-26(2)12-35-19(26)11-34-18-10-28-8-7-13(18)22-23(29-16-6-4-5-15(27)24(16)33-3)20-21(31-22)14-9-17(14)30-25(20)32/h4-8,10,14,17,19,29,31H,9,11-12H2,1-3H3,(H,30,32)/t14-,17+,19+/m1/s1.
What are the key properties of (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
(2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one has a molecular weight of 478.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is sourced from PubChem (CID 163280230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).