4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

C30H24F5N5O4 — CID 147152564

IUPAC4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2
InChIInChI=1S/C30H24F5N5O4/c31-29(32)15-39(7-8-44-16-29)28(43)38-6-5-37-14-20(19-10-18(30(33,34)35)9-17(13-38)27(19)37)25-22(41)11-23(42)26(25)21-12-36-24-3-1-2-4-40(21)24/h1-4,9-10,12,14H,5-8,11,13,15-16H2
InChIKeyBUGUTWQSCIBYFQ-UHFFFAOYSA-N
MW613.54 g/mol
LogP4.66
Rot. Bonds2

About 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (PubChem CID 147152564) has the molecular formula C30H24F5N5O4 and a molecular weight of 613.54 g/mol. Its IUPAC name is 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
PubChem CID147152564
Molecular FormulaC30H24F5N5O4
Molecular Weight613.54 g/mol
Exact Mass613.17
IUPAC Name4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2
InChIInChI=1S/C30H24F5N5O4/c31-29(32)15-39(7-8-44-16-29)28(43)38-6-5-37-14-20(19-10-18(30(33,34)35)9-17(13-38)27(19)37)25-22(41)11-23(42)26(25)21-12-36-24-3-1-2-4-40(21)24/h1-4,9-10,12,14H,5-8,11,13,15-16H2
InChIKeyBUGUTWQSCIBYFQ-UHFFFAOYSA-N
XLogP4.66
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione with MolForge

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Related Compounds

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CID 44389381
3-[6-Fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-2-ylpyrrole-2,5-dione
CID 168273206
Pyrrolo[3,2,1-jk][1,4]benzodiazepine, 7-(2,5-dihydro-4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxo-1H-pyrrol-3-yl)-1,2,3,4-tetrahydro-2-(4-morpholinylcarbonyl)-(9CI)
CID 11248978
3-Imidazo[1,2-a]pyridin-3-yl-4-[10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 11294864
3-Imidazo[1,2-a]pyridin-3-yl-4-(1,2,3,4-tetrahydropyrrolo[3,2,1-jk][1,4]benzodiazepin-7-yl)-1H-pyrrole-2,5-dione
CID 44389407
3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-N,N-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
CID 11316975
Propan-2-yl 3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
CID 11328863
3-Imidazo[1,2-a]pyridin-3-yl-4-[10-(2-methylpropanoyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 44389363
3-Imidazo[1,2-a]pyrazin-3-yl-4-[10-(morpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
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3-Imidazo[1,2-a]pyrimidin-3-yl-4-[10-(morpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
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3-Imidazo[1,2-a]pyrazin-3-yl-4-[10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 44389439

Frequently Asked Questions

What is the IUPAC name of 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The IUPAC name of 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (CID 147152564) is 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2.
What is the InChIKey of 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The InChIKey is BUGUTWQSCIBYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N5O4/c31-29(32)15-39(7-8-44-16-29)28(43)38-6-5-37-14-20(19-10-18(30(33,34)35)9-17(13-38)27(19)37)25-22(41)11-23(42)26(25)21-12-36-24-3-1-2-4-40(21)24/h1-4,9-10,12,14H,5-8,11,13,15-16H2.
What are the key properties of 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione has a molecular weight of 613.54 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 147152564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).