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

C27H29FN4O5 — CID 163280120

IUPAC9-[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
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OCC2COC(C)(C)CO2)[nH]c2c1C(=O)NC1CC21
InChIInChI=1S/C27H29FN4O5/c1-27(2)13-36-14(12-37-27)11-35-20-10-29-8-7-15(20)23-24(30-18-6-4-5-17(28)25(18)34-3)21-22(32-23)16-9-19(16)31-26(21)33/h4-8,10,14,16,19,30,32H,9,11-13H2,1-3H3,(H,31,33)
InChIKeyLBCMSGXFFFESHV-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.14
Rot. Bonds7

About 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

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 (PubChem CID 163280120) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID163280120
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC Name9-[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
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OCC2COC(C)(C)CO2)[nH]c2c1C(=O)NC1CC21
InChIInChI=1S/C27H29FN4O5/c1-27(2)13-36-14(12-37-27)11-35-20-10-29-8-7-15(20)23-24(30-18-6-4-5-17(28)25(18)34-3)21-22(32-23)16-9-19(16)31-26(21)33/h4-8,10,14,16,19,30,32H,9,11-13H2,1-3H3,(H,31,33)
InChIKeyLBCMSGXFFFESHV-UHFFFAOYSA-N
XLogP4.14
TPSA106.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

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
(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
(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
(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-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155714561
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
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
(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
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-fluoro-2-methoxyanilino)-2-[3-[(4-methylmorpholin-2-yl)methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 167052537
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(F)cccc1Nc1c(-c2ccncc2OCC2COC(C)(C)CO2)[nH]c2c1C(=O)NC1CC21.
What is the InChIKey of 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?
The InChIKey is LBCMSGXFFFESHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-27(2)13-36-14(12-37-27)11-35-20-10-29-8-7-15(20)23-24(30-18-6-4-5-17(28)25(18)34-3)21-22(32-23)16-9-19(16)31-26(21)33/h4-8,10,14,16,19,30,32H,9,11-13H2,1-3H3,(H,31,33).
What are the key properties of 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?
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 has a molecular weight of 508.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163280120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).