1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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

C34H30F2N4O2S — CID 59322528

IUPAC1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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(Cc4cccc(F)c4)[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1
InChIInChI=1S/C34H30F2N4O2S/c1-2-31(41)39-15-14-28-30(19-39)43-34-32(28)33(37-22-38-34)40(18-23-8-6-12-26(35)16-23)29(25-10-4-3-5-11-25)21-42-20-24-9-7-13-27(36)17-24/h2-13,16-17,22,29H,1,14-15,18-21H2/t29-/m1/s1
InChIKeyKJOCWUKEMUSFFG-GDLZYMKVSA-N
MW596.70 g/mol
LogP7.00
Rot. Bonds10

About 1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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 59322528) has the molecular formula C34H30F2N4O2S and a molecular weight of 596.70 g/mol. Its IUPAC name is 1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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 CID59322528
Molecular FormulaC34H30F2N4O2S
Molecular Weight596.70 g/mol
Exact Mass596.21
IUPAC Name1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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(Cc4cccc(F)c4)[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1
InChIInChI=1S/C34H30F2N4O2S/c1-2-31(41)39-15-14-28-30(19-39)43-34-32(28)33(37-22-38-34)40(18-23-8-6-12-26(35)16-23)29(25-10-4-3-5-11-25)21-42-20-24-9-7-13-27(36)17-24/h2-13,16-17,22,29H,1,14-15,18-21H2/t29-/m1/s1
InChIKeyKJOCWUKEMUSFFG-GDLZYMKVSA-N
XLogP7.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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 59322528) is 1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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(Cc4cccc(F)c4)[C@H](COCc4cccc(F)c4)c4ccccc4)c23)C1.
What is the InChIKey of 1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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 KJOCWUKEMUSFFG-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H30F2N4O2S/c1-2-31(41)39-15-14-28-30(19-39)43-34-32(28)33(37-22-38-34)40(18-23-8-6-12-26(35)16-23)29(25-10-4-3-5-11-25)21-42-20-24-9-7-13-27(36)17-24/h2-13,16-17,22,29H,1,14-15,18-21H2/t29-/m1/s1.
What are the key properties of 1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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 596.70 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]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 59322528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).