(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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

C30H32FN5O2S — CID 59322686

IUPAC(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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)N1CCc2c(sc3ncnc(N[C@H](COCc4ccccc4F)c4ccccc4)c23)C1
InChIInChI=1S/C30H32FN5O2S/c1-35(2)15-8-13-27(37)36-16-14-23-26(17-36)39-30-28(23)29(32-20-33-30)34-25(21-9-4-3-5-10-21)19-38-18-22-11-6-7-12-24(22)31/h3-13,20,25H,14-19H2,1-2H3,(H,32,33,34)/b13-8+/t25-/m1/s1
InChIKeyJVBUSJZPCWKPNT-BPWUHNBSSA-N
MW545.68 g/mol
LogP5.20
Rot. Bonds10

About (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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 59322686) has the molecular formula C30H32FN5O2S and a molecular weight of 545.68 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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 CID59322686
Molecular FormulaC30H32FN5O2S
Molecular Weight545.68 g/mol
Exact Mass545.23
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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)N1CCc2c(sc3ncnc(N[C@H](COCc4ccccc4F)c4ccccc4)c23)C1
InChIInChI=1S/C30H32FN5O2S/c1-35(2)15-8-13-27(37)36-16-14-23-26(17-36)39-30-28(23)29(32-20-33-30)34-25(21-9-4-3-5-10-21)19-38-18-22-11-6-7-12-24(22)31/h3-13,20,25H,14-19H2,1-2H3,(H,32,33,34)/b13-8+/t25-/m1/s1
InChIKeyJVBUSJZPCWKPNT-BPWUHNBSSA-N
XLogP5.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.20
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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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 59322686) is (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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)N1CCc2c(sc3ncnc(N[C@H](COCc4ccccc4F)c4ccccc4)c23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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 JVBUSJZPCWKPNT-BPWUHNBSSA-N. The full InChI is InChI=1S/C30H32FN5O2S/c1-35(2)15-8-13-27(37)36-16-14-23-26(17-36)39-30-28(23)29(32-20-33-30)34-25(21-9-4-3-5-10-21)19-38-18-22-11-6-7-12-24(22)31/h3-13,20,25H,14-19H2,1-2H3,(H,32,33,34)/b13-8+/t25-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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 545.68 g/mol, XLogP of 5.20, 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-[(2-fluorophenyl)methoxy]-1-phenylethyl]amino]-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 59322686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).