(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one

C36H39FN8O3 — CID 171095585

IUPAC(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one
SMILESC#CC(C)/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc5c(c34)OCC3CN(C(=O)/C=C/CN(C)C)CCN53)c(F)c2C)=CC1
InChIInChI=1S/C36H39FN8O3/c1-6-24(2)20-40-44-16-13-27(14-17-44)48-31-12-10-29(34(37)25(31)3)41-36-33-28(38-23-39-36)9-11-30-35(33)47-22-26-21-43(18-19-45(26)30)32(46)8-7-15-42(4)5/h1,7-14,16,20,23-24,26H,15,17-19,21-22H2,2-5H3,(H,38,39,41)/b8-7+,40-20-
InChIKeyBCNXNJNHHGIUGH-OZXYTCFVSA-N
MW650.76 g/mol
LogP4.70
Rot. Bonds9

About (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one (PubChem CID 171095585) has the molecular formula C36H39FN8O3 and a molecular weight of 650.76 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one
PubChem CID171095585
Molecular FormulaC36H39FN8O3
Molecular Weight650.76 g/mol
Exact Mass650.31
IUPAC Name(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one
SMILESC#CC(C)/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc5c(c34)OCC3CN(C(=O)/C=C/CN(C)C)CCN53)c(F)c2C)=CC1
InChIInChI=1S/C36H39FN8O3/c1-6-24(2)20-40-44-16-13-27(14-17-44)48-31-12-10-29(34(37)25(31)3)41-36-33-28(38-23-39-36)9-11-30-35(33)47-22-26-21-43(18-19-45(26)30)32(46)8-7-15-42(4)5/h1,7-14,16,20,23-24,26H,15,17-19,21-22H2,2-5H3,(H,38,39,41)/b8-7+,40-20-
InChIKeyBCNXNJNHHGIUGH-OZXYTCFVSA-N
XLogP4.70
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.76
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one with MolForge

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Related Compounds

(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
CID 171095631
N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-17-oxa-4,6,11-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8-pentaen-3-amine
CID 171095572
(E)-4-(dimethylamino)-1-[(7R)-12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-5-yl]but-2-en-1-one
CID 171094707
1-[12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]prop-2-en-1-one
CID 171094761
(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one
CID 155682617
(4aS)-8-amino-3-[(E)-4-(dimethylamino)but-2-enoyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-9-carbonitrile
CID 171095267
but-1-yne;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluorophenyl]-5-methoxy-6-morpholin-4-ylquinazolin-4-amine
CID 171095480
tert-butyl (7S)-12-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaene-5-carboxylate
CID 171095198
(E)-4-(dimethylamino)-1-[10-[4-[(2-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755986
(E)-1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 142469036
N'-[(E)-but-1-enyl]-3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-2-methoxy-6-methylbenzenecarboximidamide
CID 171094914
ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
CID 171094735

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one (CID 171095585) is (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one is C#CC(C)/C=N\N1C=CC(Oc2ccc(Nc3ncnc4ccc5c(c34)OCC3CN(C(=O)/C=C/CN(C)C)CCN53)c(F)c2C)=CC1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one?
The InChIKey is BCNXNJNHHGIUGH-OZXYTCFVSA-N. The full InChI is InChI=1S/C36H39FN8O3/c1-6-24(2)20-40-44-16-13-27(14-17-44)48-31-12-10-29(34(37)25(31)3)41-36-33-28(38-23-39-36)9-11-30-35(33)47-22-26-21-43(18-19-45(26)30)32(46)8-7-15-42(4)5/h1,7-14,16,20,23-24,26H,15,17-19,21-22H2,2-5H3,(H,38,39,41)/b8-7+,40-20-.
What are the key properties of (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one has a molecular weight of 650.76 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[12-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]but-2-en-1-one is sourced from PubChem (CID 171095585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).