(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

C27H29FN4O4 — CID 167052462

IUPAC(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
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2OCC2(C)C)[nH]c2c1C(=O)N[C@H]1CC[C@@H]21
InChIInChI=1S/C27H29FN4O4/c1-27(2)13-36-20(27)12-35-19-11-29-10-9-15(19)23-24(30-18-6-4-5-16(28)25(18)34-3)21-22(32-23)14-7-8-17(14)31-26(21)33/h4-6,9-11,14,17,20,30,32H,7-8,12-13H2,1-3H3,(H,31,33)/t14-,17+,20+/m1/s1
InChIKeyPSBFNVUEARIACW-LIVBEALHSA-N
MW492.55 g/mol
LogP4.76
Rot. Bonds7

About (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

(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 (PubChem CID 167052462) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167052462
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(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
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2OCC2(C)C)[nH]c2c1C(=O)N[C@H]1CC[C@@H]21
InChIInChI=1S/C27H29FN4O4/c1-27(2)13-36-20(27)12-35-19-11-29-10-9-15(19)23-24(30-18-6-4-5-16(28)25(18)34-3)21-22(32-23)14-7-8-17(14)31-26(21)33/h4-6,9-11,14,17,20,30,32H,7-8,12-13H2,1-3H3,(H,31,33)/t14-,17+,20+/m1/s1
InChIKeyPSBFNVUEARIACW-LIVBEALHSA-N
XLogP4.76
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
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
(6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 169253217
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
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
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(F)cccc1Nc1c(-c2ccncc2OC[C@@H]2OCC2(C)C)[nH]c2c1C(=O)N[C@H]1CC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is PSBFNVUEARIACW-LIVBEALHSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-27(2)13-36-20(27)12-35-19-11-29-10-9-15(19)23-24(30-18-6-4-5-16(28)25(18)34-3)21-22(32-23)14-7-8-17(14)31-26(21)33/h4-6,9-11,14,17,20,30,32H,7-8,12-13H2,1-3H3,(H,31,33)/t14-,17+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.55 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167052462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).