(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C34H40FN5O2S — CID 59322496

IUPAC(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1C(C)(C)Cc2c(sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1(C)C
InChIInChI=1S/C34H40FN5O2S/c1-33(2)19-26-29-31(38-27(24-13-8-7-9-14-24)21-42-20-23-12-10-15-25(35)18-23)36-22-37-32(29)43-30(26)34(3,4)40(33)28(41)16-11-17-39(5)6/h7-16,18,22,27H,17,19-21H2,1-6H3,(H,36,37,38)/b16-11+/t27-/m1/s1
InChIKeyRSAWDNMTDLIPBO-GUWJCNJBSA-N
MW601.79 g/mol
LogP6.72
Rot. Bonds10

About (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 59322496) has the molecular formula C34H40FN5O2S and a molecular weight of 601.79 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
PubChem CID59322496
Molecular FormulaC34H40FN5O2S
Molecular Weight601.79 g/mol
Exact Mass601.29
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1C(C)(C)Cc2c(sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1(C)C
InChIInChI=1S/C34H40FN5O2S/c1-33(2)19-26-29-31(38-27(24-13-8-7-9-14-24)21-42-20-23-12-10-15-25(35)18-23)36-22-37-32(29)43-30(26)34(3,4)40(33)28(41)16-11-17-39(5)6/h7-16,18,22,27H,17,19-21H2,1-6H3,(H,36,37,38)/b16-11+/t27-/m1/s1
InChIKeyRSAWDNMTDLIPBO-GUWJCNJBSA-N
XLogP6.72
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 59322496) is (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1C(C)(C)Cc2c(sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The InChIKey is RSAWDNMTDLIPBO-GUWJCNJBSA-N. The full InChI is InChI=1S/C34H40FN5O2S/c1-33(2)19-26-29-31(38-27(24-13-8-7-9-14-24)21-42-20-23-12-10-15-25(35)18-23)36-22-37-32(29)43-30(26)34(3,4)40(33)28(41)16-11-17-39(5)6/h7-16,18,22,27H,17,19-21H2,1-6H3,(H,36,37,38)/b16-11+/t27-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 601.79 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 59322496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).