4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione

C27H25FN6OS — CID 177261798

IUPAC4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione
SMILESCN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=S)NC4)ccc2[C@H]2COC[C@@H]2C1
InChIInChI=1S/C27H25FN6OS/c1-33-11-15-13-35-14-20(15)17-3-5-24(32-22(17)12-33)31-21-4-2-18(19-9-30-27(36)26(19)21)23-10-29-25-8-16(28)6-7-34(23)25/h2-8,10,15,20H,9,11-14H2,1H3,(H,30,36)(H,31,32)/t15-,20-/m0/s1
InChIKeyLPDDDKQWNJJJCT-YWZLYKJASA-N
MW500.60 g/mol
LogP4.23
Rot. Bonds3

About 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione

4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione (PubChem CID 177261798) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione.

Molecular Properties

Compound Name4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione
PubChem CID177261798
Molecular FormulaC27H25FN6OS
Molecular Weight500.60 g/mol
Exact Mass500.18
IUPAC Name4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione
SMILESCN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=S)NC4)ccc2[C@H]2COC[C@@H]2C1
InChIInChI=1S/C27H25FN6OS/c1-33-11-15-13-35-14-20(15)17-3-5-24(32-22(17)12-33)31-21-4-2-18(19-9-30-27(36)26(19)21)23-10-29-25-8-16(28)6-7-34(23)25/h2-8,10,15,20H,9,11-14H2,1H3,(H,30,36)(H,31,32)/t15-,20-/m0/s1
InChIKeyLPDDDKQWNJJJCT-YWZLYKJASA-N
XLogP4.23
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione?
The IUPAC name of 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione (CID 177261798) is 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione.
What is the SMILES notation for 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione?
The canonical SMILES for 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione is CN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=S)NC4)ccc2[C@H]2COC[C@@H]2C1.
What is the InChIKey of 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione?
The InChIKey is LPDDDKQWNJJJCT-YWZLYKJASA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-33-11-15-13-35-14-20(15)17-3-5-24(32-22(17)12-33)31-21-4-2-18(19-9-30-27(36)26(19)21)23-10-29-25-8-16(28)6-7-34(23)25/h2-8,10,15,20H,9,11-14H2,1H3,(H,30,36)(H,31,32)/t15-,20-/m0/s1.
What are the key properties of 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione?
4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione has a molecular weight of 500.60 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[(2S,6S)-8-methyl-4-oxa-8,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-12-yl]amino]-2,3-dihydroisoindole-1-thione is sourced from PubChem (CID 177261798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).