2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one

C29H26F3N5O3 — CID 159866879

IUPAC2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
SMILESO=C1CCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2
InChIInChI=1S/C29H26F3N5O3/c30-19-11-18-14-35(28(39)36-9-10-40-17-29(31,32)16-36)8-7-34-15-22(21(12-19)27(18)34)26-20(4-5-24(26)38)23-13-33-25-3-1-2-6-37(23)25/h1-3,6,11-13,15H,4-5,7-10,14,16-17H2
InChIKeyNNXDTRIEMCOACO-UHFFFAOYSA-N
MW549.55 g/mol
LogP4.60
Rot. Bonds2

About 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one

2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one (PubChem CID 159866879) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
PubChem CID159866879
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC Name2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
SMILESO=C1CCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2
InChIInChI=1S/C29H26F3N5O3/c30-19-11-18-14-35(28(39)36-9-10-40-17-29(31,32)16-36)8-7-34-15-22(21(12-19)27(18)34)26-20(4-5-24(26)38)23-13-33-25-3-1-2-6-37(23)25/h1-3,6,11-13,15H,4-5,7-10,14,16-17H2
InChIKeyNNXDTRIEMCOACO-UHFFFAOYSA-N
XLogP4.60
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[6-fluoro-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
CID 161105979
4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
CID 135275057
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
CID 158740104
3-[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]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
CID 146262259
10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(3-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-4-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 135275040
3-imidazo[1,2-a]pyridin-3-yl-2-[11,11,12,12-tetradeuterio-6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-2-en-1-one
CID 158661150
N-(cyclohexylmethyl)-6-fluoro-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-N-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
CID 159556474
10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 160524188
4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
CID 135275107
5-[6-fluoro-10-(3,3,5-trifluoro-5-methylpiperidine-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-3-yl-1,2-dihydropyrrol-3-one
CID 158218402
10-(4,4-difluoropiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-3-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 159372732
4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
CID 146566034

Frequently Asked Questions

What is the IUPAC name of 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one?
The IUPAC name of 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one (CID 159866879) is 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one?
The canonical SMILES for 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one is O=C1CCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2.
What is the InChIKey of 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one?
The InChIKey is NNXDTRIEMCOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c30-19-11-18-14-35(28(39)36-9-10-40-17-29(31,32)16-36)8-7-34-15-22(21(12-19)27(18)34)26-20(4-5-24(26)38)23-13-33-25-3-1-2-6-37(23)25/h1-3,6,11-13,15H,4-5,7-10,14,16-17H2.
What are the key properties of 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one?
2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one has a molecular weight of 549.55 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one is sourced from PubChem (CID 159866879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).