1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one

C28H27FN4O2S — CID 59322500

IUPAC1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CCOCc4cccc(F)c4)c4ccccc4)c23)C1
InChIInChI=1S/C28H27FN4O2S/c1-2-25(34)33-13-11-22-24(16-33)36-28-26(22)27(30-18-31-28)32-23(20-8-4-3-5-9-20)12-14-35-17-19-7-6-10-21(29)15-19/h2-10,15,18,23H,1,11-14,16-17H2,(H,30,31,32)/t23-/m1/s1
InChIKeyJRKHFHHXMCAPIR-HSZRJFAPSA-N
MW502.62 g/mol
LogP5.66
Rot. Bonds9

About 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one

1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one (PubChem CID 59322500) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
PubChem CID59322500
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC Name1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CCOCc4cccc(F)c4)c4ccccc4)c23)C1
InChIInChI=1S/C28H27FN4O2S/c1-2-25(34)33-13-11-22-24(16-33)36-28-26(22)27(30-18-31-28)32-23(20-8-4-3-5-9-20)12-14-35-17-19-7-6-10-21(29)15-19/h2-10,15,18,23H,1,11-14,16-17H2,(H,30,31,32)/t23-/m1/s1
InChIKeyJRKHFHHXMCAPIR-HSZRJFAPSA-N
XLogP5.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one (CID 59322500) is 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CCOCc4cccc(F)c4)c4ccccc4)c23)C1.
What is the InChIKey of 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?
The InChIKey is JRKHFHHXMCAPIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-2-25(34)33-13-11-22-24(16-33)36-28-26(22)27(30-18-31-28)32-23(20-8-4-3-5-9-20)12-14-35-17-19-7-6-10-21(29)15-19/h2-10,15,18,23H,1,11-14,16-17H2,(H,30,31,32)/t23-/m1/s1.
What are the key properties of 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?
1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one has a molecular weight of 502.62 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one is sourced from PubChem (CID 59322500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).