1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid

C34H45F2N5O4S — CID 170605931

IUPAC1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid
SMILESCCC/C=C(/CCNCC(=O)N1Cc2cc(F)c(F)cc2C1)NCCOCCNSc1cccc2c(N(C)C)cccc12.O=CO
InChIInChI=1S/C33H43F2N5O2S.CH2O2/c1-4-5-8-26(13-14-36-21-33(41)40-22-24-19-29(34)30(35)20-25(24)23-40)37-15-17-42-18-16-38-43-32-12-7-9-27-28(32)10-6-11-31(27)39(2)3;2-1-3/h6-12,19-20,36-38H,4-5,13-18,21-23H2,1-3H3;1H,(H,2,3)/b26-8-;
InChIKeyJQGSQDKUMJALPD-QDNFVYMYSA-N
MW657.83 g/mol
LogP5.29
Rot. Bonds17

About 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid

1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid (PubChem CID 170605931) has the molecular formula C34H45F2N5O4S and a molecular weight of 657.83 g/mol. Its IUPAC name is 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid.

Molecular Properties

Compound Name1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid
PubChem CID170605931
Molecular FormulaC34H45F2N5O4S
Molecular Weight657.83 g/mol
Exact Mass657.32
IUPAC Name1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid
SMILESCCC/C=C(/CCNCC(=O)N1Cc2cc(F)c(F)cc2C1)NCCOCCNSc1cccc2c(N(C)C)cccc12.O=CO
InChIInChI=1S/C33H43F2N5O2S.CH2O2/c1-4-5-8-26(13-14-36-21-33(41)40-22-24-19-29(34)30(35)20-25(24)23-40)37-15-17-42-18-16-38-43-32-12-7-9-27-28(32)10-6-11-31(27)39(2)3;2-1-3/h6-12,19-20,36-38H,4-5,13-18,21-23H2,1-3H3;1H,(H,2,3)/b26-8-;
InChIKeyJQGSQDKUMJALPD-QDNFVYMYSA-N
XLogP5.29
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid?
The IUPAC name of 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid (CID 170605931) is 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid.
What is the SMILES notation for 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid?
The canonical SMILES for 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid is CCC/C=C(/CCNCC(=O)N1Cc2cc(F)c(F)cc2C1)NCCOCCNSc1cccc2c(N(C)C)cccc12.O=CO.
What is the InChIKey of 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid?
The InChIKey is JQGSQDKUMJALPD-QDNFVYMYSA-N. The full InChI is InChI=1S/C33H43F2N5O2S.CH2O2/c1-4-5-8-26(13-14-36-21-33(41)40-22-24-19-29(34)30(35)20-25(24)23-40)37-15-17-42-18-16-38-43-32-12-7-9-27-28(32)10-6-11-31(27)39(2)3;2-1-3/h6-12,19-20,36-38H,4-5,13-18,21-23H2,1-3H3;1H,(H,2,3)/b26-8-;.
What are the key properties of 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid?
1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid has a molecular weight of 657.83 g/mol, XLogP of 5.29, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-[[(Z)-3-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethoxy]ethylamino]hept-3-enyl]amino]ethanone;formic acid is sourced from PubChem (CID 170605931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).